Rb5(PO4)4

传统材料 TRA

MP-ID: mp-727459 · 空间群: Pnma (#62)

Materials Project API

基础信息

化学式

Rb5(PO4)4

MP-ID

mp-727459

元素数

位点数

100

密度

2.7423

g/cm³

体积

1,955.16

Å³

晶胞参数 a

6.1306

晶胞参数 b

10.7831

晶胞参数 c

29.5758

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pnma

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-2.12726

eV/atom

能量/原子

-6.35654

eV/atom

凸包距离

0.1489

eV/atom

未修正能量

-5.9169

eV/atom

体积/原子

19.55

Å³

c/a 比

4.8243

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

28.0352

μB

磁有序

磁性位点数

磁化强度/体积

0.014340

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 · 0.640

元素家族

N/A

溶质分数

0.360

间隙分数

0.160

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.461

家族

Interstitial Alloy

基质元素

O · 0.640

关联任务

关联的计算任务 ID（1 个）

aaabpkdf

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-727459

参考引用

The crystal structure and related material properties of Rb5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-727459, 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_Rb5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13057800
_cell_length_b   10.78314400
_cell_length_c   29.57579300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb5(PO4)4
_chemical_formula_sum   'Rb20 P16 O64'
_cell_volume   1955.16414931
_cell_formula_units_Z   4
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  0.75000000  0.32572000  0.88098600  1.0
  Rb  Rb1  1  0.75000000  0.17428000  0.38098600  1.0
  Rb  Rb2  1  0.25000000  0.67428000  0.11901400  1.0
  Rb  Rb3  1  0.25000000  0.82572000  0.61901400  1.0
  Rb  Rb4  1  0.25000000  0.08677300  0.92082600  1.0
  Rb  Rb5  1  0.25000000  0.41322700  0.42082600  1.0
  Rb  Rb6  1  0.75000000  0.91322700  0.07917400  1.0
  Rb  Rb7  1  0.75000000  0.58677300  0.57917400  1.0
  Rb  Rb8  1  0.25000000  0.20662600  0.55771500  1.0
  Rb  Rb9  1  0.25000000  0.29337400  0.05771500  1.0
  Rb  Rb10  1  0.75000000  0.79337400  0.44228500  1.0
  Rb  Rb11  1  0.75000000  0.70662600  0.94228500  1.0
  Rb  Rb12  1  0.25000000  0.34756700  0.77943400  1.0
  Rb  Rb13  1  0.25000000  0.15243300  0.27943400  1.0
  Rb  Rb14  1  0.75000000  0.65243300  0.22056600  1.0
  Rb  Rb15  1  0.75000000  0.84756700  0.72056600  1.0
  Rb  Rb16  1  0.75000000  0.26748700  0.68980300  1.0
  Rb  Rb17  1  0.75000000  0.23251300  0.18980300  1.0
  Rb  Rb18  1  0.25000000  0.73251300  0.31019700  1.0
  Rb  Rb19  1  0.25000000  0.76748700  0.81019700  1.0
  P  P20  1  0.25000000  0.04678200  0.72073000  1.0
  P  P21  1  0.25000000  0.45321800  0.22073000  1.0
  P  P22  1  0.75000000  0.95321800  0.27927000  1.0
  P  P23  1  0.75000000  0.54678200  0.77927000  1.0
  P  P24  1  0.75000000  0.31844900  0.49704200  1.0
  P  P25  1  0.75000000  0.18155100  0.99704200  1.0
  P  P26  1  0.25000000  0.68155100  0.50295800  1.0
  P  P27  1  0.25000000  0.81844900  0.00295800  1.0
  P  P28  1  0.75000000  0.99191900  0.84542700  1.0
  P  P29  1  0.75000000  0.50808100  0.34542700  1.0
  P  P30  1  0.25000000  0.00808100  0.15457300  1.0
  P  P31  1  0.25000000  0.49191900  0.65457300  1.0
  P  P32  1  0.25000000  0.48624400  0.91363200  1.0
  P  P33  1  0.25000000  0.01375600  0.41363200  1.0
  P  P34  1  0.75000000  0.51375600  0.08636800  1.0
  P  P35  1  0.75000000  0.98624400  0.58636800  1.0
  O  O36  1  0.75000000  0.40414700  0.77627800  1.0
  O  O37  1  0.75000000  0.09585300  0.27627800  1.0
  O  O38  1  0.25000000  0.59585300  0.22372200  1.0
  O  O39  1  0.25000000  0.90414700  0.72372200  1.0
  O  O40  1  0.25000000  0.08549100  0.67011000  1.0
  O  O41  1  0.25000000  0.41450900  0.17011000  1.0
  O  O42  1  0.75000000  0.91450900  0.32989000  1.0
  O  O43  1  0.75000000  0.58549100  0.82989000  1.0
  O  O44  1  0.04019900  0.10301700  0.74143500  1.0
  O  O45  1  0.45980100  0.39698300  0.24143500  1.0
  O  O46  1  0.54019900  0.89698300  0.25856500  1.0
  O  O47  1  0.95980100  0.60301700  0.75856500  1.0
  O  O48  1  0.95980100  0.89698300  0.25856500  1.0
  O  O49  1  0.54019900  0.60301700  0.75856500  1.0
  O  O50  1  0.45980100  0.10301700  0.74143500  1.0
  O  O51  1  0.04019900  0.39698300  0.24143500  1.0
  O  O52  1  0.95668500  0.23764800  0.97586300  1.0
  O  O53  1  0.54331500  0.26235200  0.47586300  1.0
  O  O54  1  0.45668500  0.76235200  0.02413700  1.0
  O  O55  1  0.04331500  0.73764800  0.52413700  1.0
  O  O56  1  0.04331500  0.76235200  0.02413700  1.0
  O  O57  1  0.45668500  0.73764800  0.52413700  1.0
  O  O58  1  0.54331500  0.23764800  0.97586300  1.0
  O  O59  1  0.95668500  0.26235200  0.47586300  1.0
  O  O60  1  0.75000000  0.46078000  0.48822400  1.0
  O  O61  1  0.75000000  0.03922000  0.98822400  1.0
  O  O62  1  0.25000000  0.53922000  0.51177600  1.0
  O  O63  1  0.25000000  0.96078000  0.01177600  1.0
  O  O64  1  0.75000000  0.31490700  0.54961700  1.0
  O  O65  1  0.75000000  0.18509300  0.04961700  1.0
  O  O66  1  0.25000000  0.68509300  0.45038300  1.0
  O  O67  1  0.25000000  0.81490700  0.95038300  1.0
  O  O68  1  0.53989900  0.06956700  0.83815500  1.0
  O  O69  1  0.96010100  0.43043300  0.33815500  1.0
  O  O70  1  0.03989900  0.93043300  0.16184500  1.0
  O  O71  1  0.46010100  0.56956700  0.66184500  1.0
  O  O72  1  0.46010100  0.93043300  0.16184500  1.0
  O  O73  1  0.03989900  0.56956700  0.66184500  1.0
  O  O74  1  0.96010100  0.06956700  0.83815500  1.0
  O  O75  1  0.53989900  0.43043300  0.33815500  1.0
  O  O76  1  0.25000000  0.37283000  0.68283300  1.0
  O  O77  1  0.25000000  0.12717000  0.18283300  1.0
  O  O78  1  0.75000000  0.62717000  0.31716700  1.0
  O  O79  1  0.75000000  0.87283000  0.81716700  1.0
  O  O80  1  0.25000000  0.46049400  0.60323700  1.0
  O  O81  1  0.25000000  0.03950600  0.10323700  1.0
  O  O82  1  0.75000000  0.53950600  0.39676300  1.0
  O  O83  1  0.75000000  0.96049400  0.89676300  1.0
  O  O84  1  0.96170700  0.98551500  0.55795200  1.0
  O  O85  1  0.53829300  0.51448500  0.05795200  1.0
  O  O86  1  0.46170700  0.01448500  0.44204800  1.0
  O  O87  1  0.03829300  0.48551500  0.94204800  1.0
  O  O88  1  0.03829300  0.01448500  0.44204800  1.0
  O  O89  1  0.46170700  0.48551500  0.94204800  1.0
  O  O90  1  0.53829300  0.98551500  0.55795200  1.0
  O  O91  1  0.96170700  0.51448500  0.05795200  1.0
  O  O92  1  0.75000000  0.11366000  0.61108000  1.0
  O  O93  1  0.75000000  0.38634000  0.11108000  1.0
  O  O94  1  0.25000000  0.88634000  0.38892000  1.0
  O  O95  1  0.25000000  0.61366000  0.88892000  1.0
  O  O96  1  0.25000000  0.37806200  0.87946600  1.0
  O  O97  1  0.25000000  0.12193800  0.37946600  1.0
  O  O98  1  0.75000000  0.62193800  0.12053400  1.0
  O  O99  1  0.75000000  0.87806200  0.62053400  1.0

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