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AcLaCuNi

Alexandria ALEX

Alex-ID: agm005206989 · 空间群: Amm2 (#38)

基础信息

化学式
AcLaCuNi
Alex-ID
agm005206989
元素数
4
位点数
4
空间群
Amm2 (#38)
晶系
orthorhombic
体积
102.12
ų
晶胞参数 a
4.0256
Å
晶胞参数 b
4.5336
Å
晶胞参数 c
5.9466
Å
α 角
90.00
°
β 角
109.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcLaCuNi
Ac
1.00 · 25.0%
La
1.00 · 25.0%
Cu
1.00 · 25.0%
Ni
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-0.1911
eV/atom
校正后总能量
-19.7441
eV
原始总能量
-19.7441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.3895
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_24_spg38

分解产物

AcLaCu4 La3Ni4 Ac

计算时间

2022-07-10 15:07:39.784074

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: agm005206989).

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 agm005206989
data_agm005206989
_cell_length_a     4.02560
_cell_length_b     4.53361
_cell_length_c     5.94656
_cell_angle_alpha  90.00000
_cell_angle_beta   109.78438
_cell_angle_gamma  90.00000
_cell_volume       102.12169
_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
  Ac1 Ac 0.13956 0.00000 0.27911 1.00000
  La1 La 0.86501 0.50000 0.73003 1.00000
  Cu1 Cu 0.56268 0.50000 0.12537 1.00000
  Ni1 Ni 0.43275 0.00000 0.86549 1.00000
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