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CaAc2LaIr

Alexandria ALEX

Alex-ID: agm005013716 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CaAc2LaIr
Alex-ID
agm005013716
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
203.01
ų
晶胞参数 a
5.6707
Å
晶胞参数 b
5.9833
Å
晶胞参数 c
5.9833
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
CaAc2LaIr
Ca
1.00 · 20.0%
Ac
2.00 · 40.0%
La
1.00 · 20.0%
Ir
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0465
eV/atom
形成能
-0.3255
eV/atom
校正后总能量
-25.6349
eV
原始总能量
-25.6349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
5.5063
总磁矩
0.0044
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Ac2Ir La7Ir3 Ca Ac

计算时间

2022-07-03 23:36:55.907565

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: agm005013716).

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 agm005013716
data_agm005013716
_cell_length_a     5.67072
_cell_length_b     5.98333
_cell_length_c     5.98333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.01293
_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 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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