Ca3Ge2Ir

Alexandria ALEX

Alex-ID: agm005672689 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ca3Ge2Ir

Alex-ID

agm005672689

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

606.98

Å³

晶胞参数 a

8.4704

晶胞参数 b

9.5022

晶胞参数 c

8.3569

α 角

90.00

β 角

115.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca3Ge2Ir

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1902

eV/atom

形成能

-0.4782

eV/atom

校正后总能量

-107.8852

原始总能量

-107.8852

电子结构

间接带隙

0.0000

直接带隙

0.0279

费米能级态密度

14.2863

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2084_spg14

分解产物

Ca5Ge3 Ca3(GeIr)2 CaGe

计算时间

2023-08-07 08:36:21.483443

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: agm005672689).

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 agm005672689
data_agm005672689
_cell_length_a     8.47039
_cell_length_b     9.50224
_cell_length_c     8.35692
_cell_angle_alpha  90.00000
_cell_angle_beta   115.52412
_cell_angle_gamma  90.00000
_cell_volume       606.98295
_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 0.25228 0.87224 0.03601 1.00000
  Ca2 Ca 0.24772 0.37224 0.46399 1.00000
  Ca3 Ca 0.74772 0.12776 0.96399 1.00000
  Ca4 Ca 0.75228 0.62776 0.53601 1.00000
  Ca5 Ca 0.36664 0.51238 0.12803 1.00000
  Ca6 Ca 0.13336 0.01238 0.37197 1.00000
  Ca7 Ca 0.63336 0.48762 0.87197 1.00000
  Ca8 Ca 0.86664 0.98762 0.62803 1.00000
  Ca9 Ca 0.97543 0.65678 0.27872 1.00000
  Ca10 Ca 0.52457 0.15678 0.22128 1.00000
  Ca11 Ca 0.02457 0.34322 0.72128 1.00000
  Ca12 Ca 0.47543 0.84322 0.77872 1.00000
  Ge1 Ge 0.68224 0.86419 0.24210 1.00000
  Ge2 Ge 0.81776 0.36419 0.25790 1.00000
  Ge3 Ge 0.31776 0.13581 0.75790 1.00000
  Ge4 Ge 0.18224 0.63581 0.74210 1.00000
  Ge5 Ge 0.36411 0.67331 0.44140 1.00000
  Ge6 Ge 0.13589 0.17331 0.05860 1.00000
  Ge7 Ge 0.63589 0.32669 0.55860 1.00000
  Ge8 Ge 0.86411 0.82669 0.94140 1.00000
  Ir1 Ir 0.50066 0.88737 0.41749 1.00000
  Ir2 Ir 0.99934 0.38737 0.08251 1.00000
  Ir3 Ir 0.49934 0.11263 0.58251 1.00000
  Ir4 Ir 0.00066 0.61263 0.91749 1.00000

获取直接链接