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Ca3Al3Ir2

Alexandria ALEX

Alex-ID: agm005576331 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Ca3Al3Ir2
Alex-ID
agm005576331
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
712.67
ų
晶胞参数 a
5.8756
Å
晶胞参数 b
8.0852
Å
晶胞参数 c
15.0019
Å
α 角
90.00
°
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
Ca3Al3Ir2
Ca
12.00 · 37.5%
Al
12.00 · 37.5%
Ir
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-0.6125
eV/atom
校正后总能量
-159.4604
eV
原始总能量
-159.4604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
17.6474
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_8_spg62

分解产物

CaAl2Ir Ca5Ir CaAlIr

计算时间

2023-06-05 10:04:17.141048

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: agm005576331).

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 agm005576331
data_agm005576331
_cell_length_a     5.87560
_cell_length_b     8.08521
_cell_length_c     15.00191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       712.67202
_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 0.10569 0.45749 0.39088 1.00000
  Ca2 Ca 0.60569 0.04251 0.60912 1.00000
  Ca3 Ca 0.89431 0.54251 0.89088 1.00000
  Ca4 Ca 0.39431 0.95749 0.10912 1.00000
  Ca5 Ca 0.89431 0.54251 0.60912 1.00000
  Ca6 Ca 0.39431 0.95749 0.39088 1.00000
  Ca7 Ca 0.10569 0.45749 0.10912 1.00000
  Ca8 Ca 0.60569 0.04251 0.89088 1.00000
  Ca9 Ca 0.61443 0.30440 0.25000 1.00000
  Ca10 Ca 0.11443 0.19560 0.75000 1.00000
  Ca11 Ca 0.38557 0.69560 0.75000 1.00000
  Ca12 Ca 0.88557 0.80440 0.25000 1.00000
  Al1 Al 0.07256 0.15159 0.25000 1.00000
  Al2 Al 0.57256 0.34841 0.75000 1.00000
  Al3 Al 0.92744 0.84841 0.75000 1.00000
  Al4 Al 0.42744 0.65159 0.25000 1.00000
  Al5 Al 0.61763 0.33052 0.46313 1.00000
  Al6 Al 0.11763 0.16948 0.53687 1.00000
  Al7 Al 0.38237 0.66948 0.96313 1.00000
  Al8 Al 0.88237 0.83052 0.03687 1.00000
  Al9 Al 0.38237 0.66948 0.53687 1.00000
  Al10 Al 0.88237 0.83052 0.46313 1.00000
  Al11 Al 0.61763 0.33052 0.03687 1.00000
  Al12 Al 0.11763 0.16948 0.96313 1.00000
  Ir1 Ir 0.88549 0.11911 0.40061 1.00000
  Ir2 Ir 0.38549 0.38089 0.59939 1.00000
  Ir3 Ir 0.11451 0.88089 0.90061 1.00000
  Ir4 Ir 0.61451 0.61911 0.09939 1.00000
  Ir5 Ir 0.11451 0.88089 0.59939 1.00000
  Ir6 Ir 0.61451 0.61911 0.40061 1.00000
  Ir7 Ir 0.88549 0.11911 0.09939 1.00000
  Ir8 Ir 0.38549 0.38089 0.90061 1.00000
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