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Ca3(AsIr)4

Alexandria ALEX

Alex-ID: agm009851172 · 空间群: Immm (#71)

基础信息

化学式
Ca3(AsIr)4
Alex-ID
agm009851172
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
217.10
ų
晶胞参数 a
12.8014
Å
晶胞参数 b
12.8014
Å
晶胞参数 c
12.8014
Å
α 角
161.06
°
β 角
161.40
°
γ 角
26.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(AsIr)4
Ca
3.00 · 27.3%
As
4.00 · 36.4%
Ir
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-0.6888
eV/atom
校正后总能量
-67.6245
eV
原始总能量
-67.6245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
5.1555
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

Ca4As3 Ca4As7Ir8 CaIr2

计算时间

2024-03-23 15:52:08.348370

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: agm009851172).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009851172
data_agm009851172
_cell_length_a     12.80140
_cell_length_b     12.80140
_cell_length_c     12.80140
_cell_angle_alpha  161.06464
_cell_angle_beta   161.39547
_cell_angle_gamma  26.66720
_cell_volume       217.10217
_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 0.14409 0.14409 0.00000 1.00000
  Ca2 Ca 0.85591 0.85591 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  As1 As 0.69272 0.69272 0.00000 1.00000
  As2 As 0.55125 0.05125 0.50000 1.00000
  As3 As 0.44875 0.94875 0.50000 1.00000
  As4 As 0.30728 0.30728 0.00000 1.00000
  Ir1 Ir 0.75210 0.25210 0.50000 1.00000
  Ir2 Ir 0.40340 0.40340 0.00000 1.00000
  Ir3 Ir 0.59660 0.59660 0.00000 1.00000
  Ir4 Ir 0.24790 0.74790 0.50000 1.00000
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