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Ac2LaNi3

Alexandria ALEX

Alex-ID: agm005678425 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ac2LaNi3
Alex-ID
agm005678425
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
302.83
ų
晶胞参数 a
5.1559
Å
晶胞参数 b
8.2987
Å
晶胞参数 c
8.2043
Å
α 角
120.38
°
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
Ac2LaNi3
Ac
4.00 · 33.3%
La
2.00 · 16.7%
Ni
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1164
eV/atom
形成能
-0.2289
eV/atom
校正后总能量
-63.7388
eV
原始总能量
-63.7388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
10.1954
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2327_spg63

分解产物

Ac2Ni La3Ni4 AcNi

计算时间

2023-08-23 09:39:37.817747

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: agm005678425).

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 agm005678425
data_agm005678425
_cell_length_a     5.15586
_cell_length_b     8.29872
_cell_length_c     8.20434
_cell_angle_alpha  120.38127
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.83391
_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 0.75000 0.49305 0.32567 1.00000
  Ac2 Ac 0.25000 0.50695 0.67433 1.00000
  Ac3 Ac 0.25000 0.83262 0.32567 1.00000
  Ac4 Ac 0.75000 0.16738 0.67433 1.00000
  La1 La 0.25000 0.15747 0.00000 1.00000
  La2 La 0.75000 0.84253 1.00000 1.00000
  Ni1 Ni 0.00000 0.16332 0.32664 1.00000
  Ni2 Ni 0.50000 0.83668 0.67336 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.00000 0.83668 0.67336 1.00000
  Ni6 Ni 0.50000 0.16332 0.32664 1.00000
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