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Ac2La3

Alexandria ALEX

Alex-ID: agm033183121 · 空间群: I4/mmm (#139)

基础信息

化学式
Ac2La3
Alex-ID
agm033183121
元素数
2
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
200.12
ų
晶胞参数 a
3.8549
Å
晶胞参数 b
3.8549
Å
晶胞参数 c
13.7415
Å
α 角
81.90
°
β 角
98.10
°
γ 角
90.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2La3
Ac
2.00 · 40.0%
La
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
0.0216
eV/atom
校正后总能量
-22.8910
eV
原始总能量
-22.8910
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
10.5364
总磁矩
0.0013
μB

其他信息

原型 ID

A2B3_526_spg123

分解产物

AcLa11 Ac

计算时间

2025-04-15 01:09:00

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: agm033183121).

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 agm033183121
data_agm033183121
_cell_length_a     3.85488
_cell_length_b     3.85488
_cell_length_c     13.74146
_cell_angle_alpha  81.90421
_cell_angle_beta   98.09579
_cell_angle_gamma  90.15316
_cell_volume       200.11840
_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 0.60160 0.39840 0.20316 1.00000
  Ac2 Ac 0.39840 0.60160 0.79684 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.79737 0.20263 0.59446 1.00000
  La3 La 0.20263 0.79737 0.40554 1.00000
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