Mn4Cr(InRh2)5

Alexandria ALEX

Alex-ID: agm021348841 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Mn4Cr(InRh2)5

Alex-ID

agm021348841

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

310.52

Å³

晶胞参数 a

18.3266

晶胞参数 b

18.3266

晶胞参数 c

18.3266

α 角

13.93

β 角

13.93

γ 角

13.93

组成

元素组成（原子分数）

组成信息

化学式

Mn4Cr(InRh2)5

4.00 · 20.0%

1.00 · 5.0%

5.00 · 25.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0289

eV/atom

形成能

-0.2962

eV/atom

校正后总能量

-139.5885

原始总能量

-139.5885

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.0741

总磁矩

20.5253

μB

其他信息

原型 ID

AB4C5D10_5_spg166

分解产物

MnRh MnIn2Rh3 MnCrRh2

计算时间

2024-12-05 04:55:06

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021348841).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

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

# CIF generated by HEAS from Alexandria entry agm021348841
data_agm021348841
_cell_length_a     18.32664
_cell_length_b     18.32664
_cell_length_c     18.32664
_cell_angle_alpha  13.93148
_cell_angle_beta   13.93148
_cell_angle_gamma  13.93148
_cell_volume       310.51807
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.59987 0.59987 0.59987 1.00000
  Mn2 Mn 0.19994 0.19994 0.19994 1.00000
  Mn3 Mn 0.80006 0.80006 0.80006 1.00000
  Mn4 Mn 0.40013 0.40013 0.40013 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.70021 0.70021 0.70021 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.10000 0.10000 0.10000 1.00000
  In4 In 0.29979 0.29979 0.29979 1.00000
  In5 In 0.90000 0.90000 0.90000 1.00000
  Rh1 Rh 0.04935 0.04935 0.04935 1.00000
  Rh2 Rh 0.84995 0.84995 0.84995 1.00000
  Rh3 Rh 0.44991 0.44991 0.44991 1.00000
  Rh4 Rh 0.65057 0.65057 0.65057 1.00000
  Rh5 Rh 0.25005 0.25005 0.25005 1.00000
  Rh6 Rh 0.34943 0.34943 0.34943 1.00000
  Rh7 Rh 0.15005 0.15005 0.15005 1.00000
  Rh8 Rh 0.74995 0.74995 0.74995 1.00000
  Rh9 Rh 0.95065 0.95065 0.95065 1.00000
  Rh10 Rh 0.55009 0.55009 0.55009 1.00000

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