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AcLaIrF

Alexandria ALEX

Alex-ID: agm005197843 · 空间群: P3m1 (#156)

基础信息

化学式
AcLaIrF
Alex-ID
agm005197843
元素数
4
位点数
4
空间群
P3m1 (#156)
晶系
trigonal
体积
111.62
ų
晶胞参数 a
4.2580
Å
晶胞参数 b
4.2582
Å
晶胞参数 c
8.2819
Å
α 角
120.90
°
β 角
75.15
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
AcLaIrF
Ac
1.00 · 25.0%
La
1.00 · 25.0%
Ir
1.00 · 25.0%
F
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0926
eV/atom
形成能
-1.8673
eV/atom
校正后总能量
-26.7866
eV
原始总能量
-26.7866
eV

电子结构

间接带隙
0.1228
eV
直接带隙
0.2702
eV
费米能级态密度
0.6855
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_53_spg156

分解产物

Ac2Ir La3Ir2 AcF3

计算时间

2022-07-10 13:29:46.807388

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: agm005197843).

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 agm005197843
data_agm005197843
_cell_length_a     4.25799
_cell_length_b     4.25821
_cell_length_c     8.28190
_cell_angle_alpha  120.89799
_cell_angle_beta   75.14668
_cell_angle_gamma  119.96874
_cell_volume       111.62423
_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 0.71911 0.92629 0.66045 1.00000
  La1 La 0.05251 0.04597 0.11401 1.00000
  Ir1 Ir 0.38579 0.49205 0.89304 1.00000
  F1 F 0.72048 0.56649 0.30216 1.00000
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