Mn5(AsO6)2

传统材料 TRA

MP-ID: mp-1204415 · 空间群: P2_12_12_1 (#19)

Materials Project API

基础信息

化学式

Mn5(AsO6)2

MP-ID

mp-1204415

元素数

位点数

密度

4.4521

g/cm³

体积

919.81

Å³

晶胞参数 a

5.6515

晶胞参数 b

9.0650

晶胞参数 c

17.9544

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

P2_12_12_1

点群

222

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-1.82517

eV/atom

能量/原子

-7.85285

eV/atom

凸包距离

0.1077

eV/atom

未修正能量

-6.9800

eV/atom

体积/原子

12.10

Å³

c/a 比

3.1770

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

84.2122

μB

磁有序

磁性位点数

磁化强度/体积

0.091550

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 · 0.632

元素家族

N/A

溶质分数

0.368

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.515

家族

O-rich Multi-Component

基质元素

O · 0.632

关联任务

关联的计算任务 ID（1 个）

aaaczajg

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1204415

参考引用

The crystal structure and related material properties of Mn5(AsO6)2 were obtained from the Materials Project database (MP-ID: mp-1204415, 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_Mn5(AsO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65146100
_cell_length_b   9.06500100
_cell_length_c   17.95441400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5(AsO6)2
_chemical_formula_sum   'Mn20 As8 O48'
_cell_volume   919.81359954
_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
  Mn  Mn0  1  0.78050900  0.77892900  0.56603500  1.0
  Mn  Mn1  1  0.21949100  0.27892900  0.93396500  1.0
  Mn  Mn2  1  0.71949100  0.22107100  0.06603500  1.0
  Mn  Mn3  1  0.28050900  0.72107100  0.43396500  1.0
  Mn  Mn4  1  0.55406200  0.62680300  0.97279900  1.0
  Mn  Mn5  1  0.44593800  0.12680300  0.52720100  1.0
  Mn  Mn6  1  0.94593800  0.37319700  0.47279900  1.0
  Mn  Mn7  1  0.05406200  0.87319700  0.02720100  1.0
  Mn  Mn8  1  0.56047200  0.64761000  0.78609600  1.0
  Mn  Mn9  1  0.43952800  0.14761000  0.71390400  1.0
  Mn  Mn10  1  0.93952800  0.35239000  0.28609600  1.0
  Mn  Mn11  1  0.06047200  0.85239000  0.21390400  1.0
  Mn  Mn12  1  0.05771100  0.62727800  0.87744000  1.0
  Mn  Mn13  1  0.94228900  0.12727800  0.62256000  1.0
  Mn  Mn14  1  0.44228900  0.37272200  0.37744000  1.0
  Mn  Mn15  1  0.55771100  0.87272200  0.12256000  1.0
  Mn  Mn16  1  0.09727800  0.45932000  0.70314000  1.0
  Mn  Mn17  1  0.90272200  0.95932000  0.79686000  1.0
  Mn  Mn18  1  0.40272200  0.54068000  0.20314000  1.0
  Mn  Mn19  1  0.59727800  0.04068000  0.29686000  1.0
  As  As20  1  0.60437600  0.45018100  0.62628000  1.0
  As  As21  1  0.39562400  0.95018100  0.87372000  1.0
  As  As22  1  0.89562400  0.54981900  0.12628000  1.0
  As  As23  1  0.10437600  0.04981900  0.37372000  1.0
  As  As24  1  0.68602200  0.31608500  0.87439900  1.0
  As  As25  1  0.31397800  0.81608500  0.62560100  1.0
  As  As26  1  0.81397800  0.68391500  0.37439900  1.0
  As  As27  1  0.18602200  0.18391500  0.12560100  1.0
  O  O28  1  0.24726000  0.49600500  0.94013500  1.0
  O  O29  1  0.75274000  0.99600500  0.55986500  1.0
  O  O30  1  0.25274000  0.50399500  0.44013500  1.0
  O  O31  1  0.74726000  0.00399500  0.05986500  1.0
  O  O32  1  0.86433800  0.74774800  0.80771300  1.0
  O  O33  1  0.13566200  0.24774800  0.69228700  1.0
  O  O34  1  0.63566200  0.25225200  0.30771300  1.0
  O  O35  1  0.36433800  0.75225200  0.19228700  1.0
  O  O36  1  0.89482900  0.72245400  0.96434100  1.0
  O  O37  1  0.10517100  0.22245400  0.53565900  1.0
  O  O38  1  0.60517100  0.27754600  0.46434100  1.0
  O  O39  1  0.39482900  0.77754600  0.03565900  1.0
  O  O40  1  0.24130200  0.56415300  0.78496400  1.0
  O  O41  1  0.75869800  0.06415300  0.71503600  1.0
  O  O42  1  0.25869800  0.43584700  0.28496400  1.0
  O  O43  1  0.74130200  0.93584700  0.21503600  1.0
  O  O44  1  0.96490500  0.25623700  0.85772300  1.0
  O  O45  1  0.03509500  0.75623700  0.64227700  1.0
  O  O46  1  0.53509500  0.74376300  0.35772300  1.0
  O  O47  1  0.46490500  0.24376300  0.14227700  1.0
  O  O48  1  0.70919200  0.50972000  0.87827000  1.0
  O  O49  1  0.29080800  0.00972000  0.62173000  1.0
  O  O50  1  0.79080800  0.49028000  0.37827000  1.0
  O  O51  1  0.20919200  0.99028000  0.12173000  1.0
  O  O52  1  0.46266500  0.26615700  0.81587800  1.0
  O  O53  1  0.53733500  0.76615700  0.68412200  1.0
  O  O54  1  0.03733500  0.73384300  0.31587800  1.0
  O  O55  1  0.96266500  0.23384300  0.18412200  1.0
  O  O56  1  0.56986400  0.26714800  0.96098700  1.0
  O  O57  1  0.43013600  0.76714800  0.53901300  1.0
  O  O58  1  0.93013600  0.73285200  0.46098700  1.0
  O  O59  1  0.06986400  0.23285200  0.03901300  1.0
  O  O60  1  0.60581100  0.25816400  0.62175700  1.0
  O  O61  1  0.39418900  0.75816400  0.87824300  1.0
  O  O62  1  0.89418900  0.74183600  0.12175700  1.0
  O  O63  1  0.10581100  0.24183600  0.37824300  1.0
  O  O64  1  0.73229000  0.48285200  0.71387600  1.0
  O  O65  1  0.26771000  0.98285200  0.78612400  1.0
  O  O66  1  0.76771000  0.51714800  0.21387600  1.0
  O  O67  1  0.23229000  0.01714800  0.28612400  1.0
  O  O68  1  0.79009900  0.52852500  0.56223200  1.0
  O  O69  1  0.20990100  0.02852500  0.93776800  1.0
  O  O70  1  0.70990100  0.47147500  0.06223200  1.0
  O  O71  1  0.29009900  0.97147500  0.43776800  1.0
  O  O72  1  0.31924400  0.50821000  0.62111800  1.0
  O  O73  1  0.68075600  0.00821000  0.87888200  1.0
  O  O74  1  0.18075600  0.49179000  0.12111800  1.0
  O  O75  1  0.81924400  0.99179000  0.37888200  1.0

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