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LaNd(ScIn)2

Alexandria ALEX

Alex-ID: agm100723362 · 空间群: P-3m1 (#164)

基础信息

化学式
LaNd(ScIn)2
Alex-ID
agm100723362
元素数
4
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
164.81
ų
晶胞参数 a
5.3059
Å
晶胞参数 b
5.3059
Å
晶胞参数 c
6.7596
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaNd(ScIn)2
La
1.00 · 16.7%
Nd
1.00 · 16.7%
Sc
2.00 · 33.3%
In
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-0.3299
eV/atom
校正后总能量
-29.8817
eV
原始总能量
-29.8817
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
7.5573
总磁矩
0.0005
μB

其他信息

原型 ID

ABC2D2_32_spg164

分解产物

LaNd5In2 Nd4ScIn3 Sc2In La4ScIn3

计算时间

2025-04-16 17:40:48

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: agm100723362).

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 agm100723362
data_agm100723362
_cell_length_a     5.30593
_cell_length_b     5.30593
_cell_length_c     6.75958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.80622
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.24593 1.00000
  Sc2 Sc 0.66667 0.33333 0.75407 1.00000
  In1 In 0.33333 0.66667 0.75254 1.00000
  In2 In 0.66667 0.33333 0.24746 1.00000
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