Rb2U(MoO5)2

高熵材料 HEA

MP-ID: mp-554226 · 空间群: P2_1/c (#14)

Materials Project API

基础信息

化学式

Rb2U(MoO5)2

MP-ID

mp-554226

元素数

位点数

120

密度

4.1786

g/cm³

体积

2,418.78

Å³

晶胞参数 a

13.9255

晶胞参数 b

12.5257

晶胞参数 c

13.9153

α 角

85.22

β 角

90.00

γ 角

90.00

空间群

P2_1/c

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

Yes

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
11.13	7.9522	2.3	(1,1,1)
11.79	7.5086	2.8	(1,1,-1)
12.71	6.9628	20.0	(2,0,0)
12.77	6.9335	100.0	(0,0,2)
14.19	6.2411	4.8	(0,2,0)
14.27	6.2067	1.0	(1,0,2)
15.46	5.7304	13.6	(1,1,2)
15.56	5.6953	16.1	(1,2,0)
15.67	5.6538	16.1	(2,1,1)
16.15	5.4876	18.3	(2,1,-1)
16.42	5.3995	15.8	(1,1,-2)
18.06	4.9130	13.6	(2,0,2)
18.32	4.8435	7.5	(0,2,2)
19.02	4.6664	2.2	(2,1,2)
19.40	4.5747	9.6	(1,2,2)
19.77	4.4912	5.9	(2,2,1)
20.53	4.3264	1.5	(2,2,-1)
20.92	4.2456	16.2	(1,2,-2)
20.93	4.2451	9.3	(1,1,3)
21.22	4.1861	12.2	(3,1,1)
22.00	4.0402	16.4	(1,1,-3)
22.30	3.9866	1.1	(1,3,0)
22.36	3.9761	21.7	(2,2,2)
22.71	3.9152	34.1	(1,3,1)

获取直接链接

能量属性

形成能/原子

-2.55036

eV/atom

能量/原子

-8.17858

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-7.2937

eV/atom

体积/原子

20.16

Å³

c/a 比

0.9993

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0024

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.667

元素家族

Metalloid-Nonmetal

溶质分数

0.333

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9882

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.2155

J/mol·K

Ω 参数

0.0000

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

62.849%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.9922

越小混合越稳定

VEC

3.857

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.000

kJ/mol 且负值为放热混合

熵归一化

0.7128

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaabpkxv aaabxbmz

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-554226

参考引用

The crystal structure and related material properties of Rb2U(MoO5)2 were obtained from the Materials Project database (MP-ID: mp-554226, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Rb2U(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.92551600
_cell_length_b   12.52570300
_cell_length_c   13.91531856
_cell_angle_alpha   85.22468733
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2U(MoO5)2
_chemical_formula_sum   'Rb16 U8 Mo16 O80'
_cell_volume   2418.78030165
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  0.04379900  0.73322900  0.81409700  1.0
  Rb  Rb1  1  0.84436800  0.45658800  0.78612800  1.0
  Rb  Rb2  1  0.37530000  0.24191700  0.21671400  1.0
  Rb  Rb3  1  0.17368100  0.96305400  0.30541000  1.0
  Rb  Rb4  1  0.65563200  0.45658800  0.28612800  1.0
  Rb  Rb5  1  0.95620100  0.26677100  0.18590300  1.0
  Rb  Rb6  1  0.34436800  0.54341200  0.71387200  1.0
  Rb  Rb7  1  0.87530000  0.75808300  0.28328600  1.0
  Rb  Rb8  1  0.62470000  0.75808300  0.78328600  1.0
  Rb  Rb9  1  0.12470000  0.24191700  0.71671400  1.0
  Rb  Rb10  1  0.54379900  0.26677100  0.68590300  1.0
  Rb  Rb11  1  0.82631900  0.03694600  0.69459000  1.0
  Rb  Rb12  1  0.15563200  0.54341200  0.21387200  1.0
  Rb  Rb13  1  0.45620100  0.73322900  0.31409700  1.0
  Rb  Rb14  1  0.32631900  0.96305400  0.80541000  1.0
  Rb  Rb15  1  0.67368100  0.03694600  0.19459000  1.0
  U  U16  1  0.32083200  0.66852400  0.98812100  1.0
  U  U17  1  0.18230200  0.15611500  0.02810500  1.0
  U  U18  1  0.67916800  0.33147600  0.01187900  1.0
  U  U19  1  0.31769800  0.15611500  0.52810500  1.0
  U  U20  1  0.81769800  0.84388500  0.97189500  1.0
  U  U21  1  0.82083200  0.33147600  0.51187900  1.0
  U  U22  1  0.17916800  0.66852400  0.48812100  1.0
  U  U23  1  0.68230200  0.84388500  0.47189500  1.0
  Mo  Mo24  1  0.59599800  0.64117500  0.04951700  1.0
  Mo  Mo25  1  0.08857200  0.84921200  0.06012300  1.0
  Mo  Mo26  1  0.37287000  0.44675700  0.42552600  1.0
  Mo  Mo27  1  0.87287000  0.55324300  0.07447400  1.0
  Mo  Mo28  1  0.62713000  0.55324300  0.57447400  1.0
  Mo  Mo29  1  0.11605600  0.94422200  0.59419800  1.0
  Mo  Mo30  1  0.58857200  0.15078800  0.43987700  1.0
  Mo  Mo31  1  0.90400200  0.64117500  0.54951700  1.0
  Mo  Mo32  1  0.41142800  0.84921200  0.56012300  1.0
  Mo  Mo33  1  0.09599800  0.35882500  0.45048300  1.0
  Mo  Mo34  1  0.88394400  0.05577800  0.40580200  1.0
  Mo  Mo35  1  0.91142800  0.15078800  0.93987700  1.0
  Mo  Mo36  1  0.61605600  0.05577800  0.90580200  1.0
  Mo  Mo37  1  0.38394400  0.94422200  0.09419800  1.0
  Mo  Mo38  1  0.40400200  0.35882500  0.95048300  1.0
  Mo  Mo39  1  0.12713000  0.44675700  0.92552600  1.0
  O  O40  1  0.83351200  0.36384200  0.38196400  1.0
  O  O41  1  0.19219900  0.12918000  0.90070500  1.0
  O  O42  1  0.82997900  0.92289700  0.43552900  1.0
  O  O43  1  0.50828900  0.31775800  0.02253200  1.0
  O  O44  1  0.29999300  0.29311400  0.00842300  1.0
  O  O45  1  0.33155100  0.75561400  0.50907200  1.0
  O  O46  1  0.88729800  0.49799500  0.55263600  1.0
  O  O47  1  0.49129900  0.04256800  0.89225400  1.0
  O  O48  1  0.80780100  0.87082000  0.09929500  1.0
  O  O49  1  0.84592400  0.02832400  0.92501500  1.0
  O  O50  1  0.84070100  0.10525800  0.29135800  1.0
  O  O51  1  0.33351200  0.63615800  0.11803600  1.0
  O  O52  1  0.91828900  0.67326000  0.66884200  1.0
  O  O53  1  0.19467600  0.70236800  0.35837300  1.0
  O  O54  1  0.85502300  0.15271300  0.49441400  1.0
  O  O55  1  0.38729800  0.50200500  0.94736400  1.0
  O  O56  1  0.35502300  0.84728700  0.00558600  1.0
  O  O57  1  0.99129900  0.95743200  0.60774600  1.0
  O  O58  1  0.14497700  0.84728700  0.50558600  1.0
  O  O59  1  0.48858600  0.12478700  0.52148700  1.0
  O  O60  1  0.69219900  0.87082000  0.59929500  1.0
  O  O61  1  0.20000700  0.29311400  0.50842300  1.0
  O  O62  1  0.39813400  0.31801900  0.49369100  1.0
  O  O63  1  0.00828900  0.68224200  0.47746800  1.0
  O  O64  1  0.19178400  0.42102800  0.82058700  1.0
  O  O65  1  0.65407600  0.02832400  0.42501500  1.0
  O  O66  1  0.61270200  0.49799500  0.05263600  1.0
  O  O67  1  0.16844900  0.75561400  0.00907200  1.0
  O  O68  1  0.95004200  0.20350700  0.82484100  1.0
  O  O69  1  0.89813400  0.68198100  0.00630900  1.0
  O  O70  1  0.30308300  0.53933700  0.49337100  1.0
  O  O71  1  0.98149600  0.49121800  0.11455100  1.0
  O  O72  1  0.54995800  0.20350700  0.32484100  1.0
  O  O73  1  0.98858600  0.87521300  0.97851300  1.0
  O  O74  1  0.04995800  0.79649300  0.17515900  1.0
  O  O75  1  0.69467600  0.29763200  0.14162700  1.0
  O  O76  1  0.11270200  0.50200500  0.44736400  1.0
  O  O77  1  0.80532400  0.29763200  0.64162700  1.0
  O  O78  1  0.64497700  0.15271300  0.99441400  1.0
  O  O79  1  0.66844900  0.24438600  0.49092800  1.0
  O  O80  1  0.49171100  0.68224200  0.97746800  1.0
  O  O81  1  0.32997900  0.07710300  0.06447100  1.0
  O  O82  1  0.19691700  0.53933700  0.99337100  1.0
  O  O83  1  0.80308300  0.46066300  0.00662900  1.0
  O  O84  1  0.67153700  0.82208100  0.34349000  1.0
  O  O85  1  0.51141400  0.87521300  0.47851300  1.0
  O  O86  1  0.65929900  0.10525800  0.79135800  1.0
  O  O87  1  0.66648800  0.36384200  0.88196400  1.0
  O  O88  1  0.32846300  0.17791900  0.65651000  1.0
  O  O89  1  0.17153700  0.17791900  0.15651000  1.0
  O  O90  1  0.45004200  0.79649300  0.67515900  1.0
  O  O91  1  0.30532400  0.70236800  0.85837300  1.0
  O  O92  1  0.08171100  0.32674000  0.33115800  1.0
  O  O93  1  0.99171100  0.31775800  0.52253200  1.0
  O  O94  1  0.50870100  0.95743200  0.10774600  1.0
  O  O95  1  0.15929900  0.89474200  0.70864200  1.0
  O  O96  1  0.01850400  0.50878200  0.88544900  1.0
  O  O97  1  0.17002100  0.07710300  0.56447100  1.0
  O  O98  1  0.15407600  0.97167600  0.07498500  1.0
  O  O99  1  0.69178400  0.57897200  0.67941300  1.0
  O  O100  1  0.48149600  0.50878200  0.38544900  1.0
  O  O101  1  0.34592400  0.97167600  0.57498500  1.0
  O  O102  1  0.41828900  0.32674000  0.83115800  1.0
  O  O103  1  0.30821600  0.42102800  0.32058700  1.0
  O  O104  1  0.51850400  0.49121800  0.61455100  1.0
  O  O105  1  0.83155100  0.24438600  0.99092800  1.0
  O  O106  1  0.80821600  0.57897200  0.17941300  1.0
  O  O107  1  0.60186600  0.68198100  0.50630900  1.0
  O  O108  1  0.30780100  0.12918000  0.40070500  1.0
  O  O109  1  0.16648800  0.63615800  0.61803600  1.0
  O  O110  1  0.34070100  0.89474200  0.20864200  1.0
  O  O111  1  0.10186600  0.31801900  0.99369100  1.0
  O  O112  1  0.82846300  0.82208100  0.84349000  1.0
  O  O113  1  0.79999300  0.70688600  0.49157700  1.0
  O  O114  1  0.69691700  0.46066300  0.50662900  1.0
  O  O115  1  0.70000700  0.70688600  0.99157700  1.0
  O  O116  1  0.01141400  0.12478700  0.02148700  1.0
  O  O117  1  0.00870100  0.04256800  0.39225400  1.0
  O  O118  1  0.58171100  0.67326000  0.16884200  1.0
  O  O119  1  0.67002100  0.92289700  0.93552900  1.0

获取直接链接