CaMnGe2Ir

Alexandria ALEX

Alex-ID: agm005016830 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

CaMnGe2Ir

Alex-ID

agm005016830

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

89.89

Å³

晶胞参数 a

4.0692

晶胞参数 b

4.0692

晶胞参数 c

6.1442

α 角

109.34

β 角

109.34

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaMnGe2Ir

1.00 · 20.0%

2.00 · 40.0%

1.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5236

eV/atom

校正后总能量

-31.8849

原始总能量

-31.8849

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

1.6471

总磁矩

2.6342

μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

CaMnGe2Ir

计算时间

2022-07-03 23:38:38.415060

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: agm005016830).

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 agm005016830
data_agm005016830
_cell_length_a     4.06915
_cell_length_b     4.06915
_cell_length_c     6.14417
_cell_angle_alpha  109.33795
_cell_angle_beta   109.33795
_cell_angle_gamma  90.00000
_cell_volume       89.89012
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62000 0.62000 0.24001 1.00000
  Ge2 Ge 0.38000 0.38000 0.75999 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000

获取直接链接