Ce10Si10BrN17O9

高熵材料 HEA

MP-ID: mp-694972 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Ce10Si10BrN17O9

MP-ID

mp-694972

元素数

位点数

密度

5.0951

g/cm³

体积

1,397.51

Å³

晶胞参数 a

10.6398

晶胞参数 b

11.2962

晶胞参数 c

11.6277

α 角

90.02

β 角

90.03

γ 角

90.08

空间群

点群

晶体系统

Triclinic

Bravais 格子

稳定性

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
7.60	11.6277	18.1	(0,0,1)
11.27	7.8517	1.5	(1,0,-1)
11.28	7.8473	1.5	(1,0,1)
13.73	6.4499	9.7	(1,-1,-1)
13.73	6.4487	12.1	(1,-1,1)
13.74	6.4446	13.1	(1,1,-1)
13.75	6.4409	12.5	(1,1,1)
15.24	5.8138	19.6	(0,0,2)
15.69	5.6481	55.2	(0,2,0)
16.66	5.3199	5.1	(2,0,0)
17.45	5.0811	4.7	(0,2,-1)
17.46	5.0798	4.6	(0,2,1)
17.77	4.9918	37.8	(1,-2,0)
17.79	4.9857	37.0	(1,2,0)
18.42	4.8156	8.1	(2,-1,0)
18.45	4.8102	5.1	(2,1,0)
19.08	4.6513	2.2	(1,-1,-2)
19.08	4.6504	1.6	(1,-1,2)
19.09	4.6498	1.5	(1,1,-2)
19.10	4.6470	1.4	(1,1,2)
19.35	4.5870	7.7	(1,-2,1)
19.35	4.5869	9.1	(1,-2,-1)
19.37	4.5832	7.7	(1,2,-1)
19.37	4.5814	8.2	(1,2,1)

获取直接链接

能量属性

形成能/原子

-2.04094

eV/atom

能量/原子

-8.45673

eV/atom

凸包距离

0.1592

eV/atom

未修正能量

-8.3252

eV/atom

体积/原子

14.87

Å³

c/a 比

1.0929

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

6.2960

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.004510

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

N · 0.362

元素家族

Metalloid-Nonmetal

溶质分数

0.638

间隙分数

0.574

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.4248

高熵判据（>1.0 视为高熵）

混合熵 ΔS

11.8458

J/mol·K

Ω 参数

0.1403

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

43.591%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.8716

越小混合越稳定

VEC

4.170

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-52.797

kJ/mol 且负值为放热混合

熵归一化

0.8853

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabnobs

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-694972

参考引用

The crystal structure and related material properties of Ce10Si10BrN17O9 were obtained from the Materials Project database (MP-ID: mp-694972, 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_Ce10Si10BrN17O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63975678
_cell_length_b   11.29615659
_cell_length_c   11.62768170
_cell_angle_alpha   90.01795123
_cell_angle_beta   90.03245740
_cell_angle_gamma   90.08379010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce10Si10BrN17O9
_chemical_formula_sum   'Ce20 Si20 Br2 N34 O18'
_cell_volume   1397.51019073
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.99210626  -0.00024299  0.83283790  1.0
  Ce  Ce1  1  0.10977982  0.62844437  -0.00013527  1.0
  Ce  Ce2  1  0.12724029  0.88048066  0.50000099  1.0
  Ce  Ce3  1  0.13743467  0.39826221  0.75684400  1.0
  Ce  Ce4  1  0.13920905  0.39784332  0.24260375  1.0
  Ce  Ce5  1  0.35840986  0.90408044  0.24203701  1.0
  Ce  Ce6  1  0.36166243  0.89944226  0.75896042  1.0
  Ce  Ce7  1  0.37311236  0.37860601  0.49833885  1.0
  Ce  Ce8  1  0.38214256  0.12784224  0.00365252  1.0
  Ce  Ce9  1  0.50051332  0.50015829  0.17152568  1.0
  Ce  Ce10  1  0.50124999  0.50178348  0.82867299  1.0
  Ce  Ce11  1  0.63485744  0.87267663  0.99521908  1.0
  Ce  Ce12  1  0.62291820  0.62371983  0.50104015  1.0
  Ce  Ce13  1  0.64236230  0.10211581  0.23747208  1.0
  Ce  Ce14  1  0.64465804  0.09801098  0.76267333  1.0
  Ce  Ce15  1  0.85774423  0.59757702  0.23247948  1.0
  Ce  Ce16  1  0.85707648  0.59852924  0.76787498  1.0
  Ce  Ce17  1  0.87809534  0.12458963  0.50003702  1.0
  Ce  Ce18  1  0.88031076  0.37389560  0.00014910  1.0
  Ce  Ce19  1  0.99166730  -0.00083964  0.16685518  1.0
  Si  Si20  1  0.11646714  0.74481909  0.24720794  1.0
  Si  Si21  1  0.11679576  0.74455383  0.75291437  1.0
  Si  Si22  1  0.14977887  0.14260958  0.63719167  1.0
  Si  Si23  1  0.14981700  0.14314736  0.36388990  1.0
  Si  Si24  1  0.21259313  0.88741839  -0.00005489  1.0
  Si  Si25  1  0.28670205  0.38838325  -0.00052668  1.0
  Si  Si26  1  0.34920686  0.64374025  0.63578578  1.0
  Si  Si27  1  0.34930344  0.64468702  0.36440283  1.0
  Si  Si28  1  0.38478843  0.23864791  0.24514133  1.0
  Si  Si29  1  0.38322830  0.24414730  0.75349761  1.0
  Si  Si30  1  0.61632728  0.75620507  0.24635154  1.0
  Si  Si31  1  0.61497851  0.76128872  0.75438481  1.0
  Si  Si32  1  0.65084397  0.35510550  0.63551345  1.0
  Si  Si33  1  0.65057007  0.35592313  0.36480965  1.0
  Si  Si34  1  0.71837988  0.61129026  0.00019741  1.0
  Si  Si35  1  0.78807619  0.10833130  -0.00024074  1.0
  Si  Si36  1  0.84958041  0.85497381  0.36501444  1.0
  Si  Si37  1  0.84967005  0.85487463  0.63532723  1.0
  Si  Si38  1  0.88456288  0.26148144  0.24522982  1.0
  Si  Si39  1  0.88490568  0.26140581  0.75465319  1.0
  Br  Br40  1  0.04029698  0.47232910  0.50045474  1.0
  Br  Br41  1  0.46109454  0.97205426  0.50006970  1.0
  N  N42  1  0.01990824  0.19126076  0.28867087  1.0
  N  N43  1  0.02039087  0.19132760  0.71206891  1.0
  N  N44  1  0.10378736  0.10767662  0.50029072  1.0
  N  N45  1  0.16753092  0.81489722  0.12187786  1.0
  N  N46  1  0.16835509  0.81340477  0.87867270  1.0
  N  N47  1  0.23155824  0.74765949  0.64923795  1.0
  N  N48  1  0.23078782  0.74762993  0.35128499  1.0
  N  N49  1  0.26807785  0.24727545  0.65015565  1.0
  N  N50  1  0.26860736  0.24733239  0.34974090  1.0
  N  N51  1  0.33143976  0.31563979  0.87772699  1.0
  N  N52  1  0.33105755  0.31720990  0.12230774  1.0
  N  N53  1  0.39619712  0.60791072  0.49988916  1.0
  N  N54  1  0.42213568  0.09935433  0.19781535  1.0
  N  N55  1  0.47884650  0.69290563  0.28863050  1.0
  N  N56  1  0.47949414  0.69086121  0.71100021  1.0
  N  N57  1  0.52030739  0.30827906  0.28924517  1.0
  N  N58  1  0.52134680  0.30653899  0.71146394  1.0
  N  N59  1  0.57924741  0.90091766  0.80123036  1.0
  N  N60  1  0.60331948  0.39279706  0.50020241  1.0
  N  N61  1  0.66603904  0.68097607  0.87703629  1.0
  N  N62  1  0.66535963  0.68292056  0.12235605  1.0
  N  N63  1  0.73081682  0.75137528  0.64894972  1.0
  N  N64  1  0.73046972  0.75182282  0.35122352  1.0
  N  N65  1  0.76904207  0.25128966  0.64847116  1.0
  N  N66  1  0.76823560  0.25164174  0.35092381  1.0
  N  N67  1  0.82880924  0.18304311  0.12366509  1.0
  N  N68  1  0.82930227  0.18283235  0.87608883  1.0
  N  N69  1  0.84729163  0.96677865  0.99952071  1.0
  N  N70  1  0.87946012  0.59110017  0.00085592  1.0
  N  N71  1  0.89749853  0.89175248  0.50015964  1.0
  N  N72  1  0.92218757  0.40125483  0.19984524  1.0
  N  N73  1  0.92351127  0.40103835  0.79972838  1.0
  N  N74  1  0.97845066  0.80615127  0.28860727  1.0
  N  N75  1  0.97854223  0.80638829  0.71232882  1.0
  O  O76  1  0.08412909  0.60649136  0.20454115  1.0
  O  O77  1  0.08428232  0.60623844  0.79492377  1.0
  O  O78  1  0.13032943  0.40953423  0.99848902  1.0
  O  O79  1  0.15349001  0.02468804  0.99939447  1.0
  O  O80  1  0.18179308  0.00969469  0.69364857  1.0
  O  O81  1  0.18033360  0.00912925  0.30842403  1.0
  O  O82  1  0.31885511  0.51159133  0.30633876  1.0
  O  O83  1  0.31789647  0.51097203  0.69341575  1.0
  O  O84  1  0.34678102  0.52554214  0.99915362  1.0
  O  O85  1  0.36876298  0.90921529  0.00036269  1.0
  O  O86  1  0.41775391  0.10636261  0.79558691  1.0
  O  O87  1  0.58285130  0.89401264  0.20407675  1.0
  O  O88  1  0.62685465  0.09549072  0.99950990  1.0
  O  O89  1  0.64997098  0.47530875  0.00034746  1.0
  O  O90  1  0.68135548  0.49000365  0.30844371  1.0
  O  O91  1  0.68097851  0.48900269  0.69247159  1.0
  O  O92  1  0.81678765  0.98806037  0.30837536  1.0
  O  O93  1  0.81886430  0.98902517  0.69086931  1.0

获取直接链接