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CaThIr

Alexandria ALEX

Alex-ID: agm005694874 · 空间群: Cmcm (#63)

基础信息

化学式
CaThIr
Alex-ID
agm005694874
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
358.50
ų
晶胞参数 a
4.1447
Å
晶胞参数 b
7.8238
Å
晶胞参数 c
14.8093
Å
α 角
131.71
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaThIr
Ca
4.00 · 33.3%
Th
4.00 · 33.3%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0554
eV/atom
形成能
-0.6176
eV/atom
校正后总能量
-80.5528
eV
原始总能量
-80.5528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
10.7497
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6967_spg38

分解产物

ThIr Ca

计算时间

2023-06-17 02:01:38.427796

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: agm005694874).

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 agm005694874
data_agm005694874
_cell_length_a     4.14474
_cell_length_b     7.82378
_cell_length_c     14.80933
_cell_angle_alpha  131.70969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.50427
_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 0.25061 0.97189 0.87810 1.00000
  Ca2 Ca 0.75061 0.52811 0.12190 1.00000
  Ca3 Ca 0.74939 0.02811 0.12190 1.00000
  Ca4 Ca 0.24939 0.47189 0.87810 1.00000
  Th1 Th 0.75001 0.42242 0.63953 1.00000
  Th2 Th 0.25001 0.07758 0.36047 1.00000
  Th3 Th 0.24999 0.57758 0.36047 1.00000
  Th4 Th 0.74999 0.92242 0.63953 1.00000
  Ir1 Ir 0.74996 0.37214 0.39578 1.00000
  Ir2 Ir 0.24996 0.12786 0.60422 1.00000
  Ir3 Ir 0.25004 0.62786 0.60422 1.00000
  Ir4 Ir 0.75004 0.87214 0.39578 1.00000
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