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LaPm12Nd7

Alexandria ALEX

Alex-ID: agm005793098 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
LaPm12Nd7
Alex-ID
agm005793098
元素数
3
位点数
20
空间群
Im-3m (#229)
晶系
cubic
体积
786.85
ų
晶胞参数 a
10.0733
Å
晶胞参数 b
10.0733
Å
晶胞参数 c
10.0733
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
LaPm12Nd7
La
1.00 · 5.0%
Pm
12.00 · 60.0%
Nd
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.5871
eV/atom
形成能
0.5832
eV/atom
校正后总能量
-83.6780
eV
原始总能量
-83.6780
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
28.8377
总磁矩
-0.0001
μB

其他信息

原型 ID

AB7C12_42_spg229

分解产物

LaPm La3Nd5 Pm2Nd

计算时间

2023-07-16 01:02:12.467775

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: agm005793098).

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 agm005793098
data_agm005793098
_cell_length_a     10.07327
_cell_length_b     10.07327
_cell_length_c     10.07327
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       786.84654
_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 0.00000 1.00000
  Pm1 Pm 0.49623 0.74816 0.74807 1.00000
  Pm2 Pm 0.00009 0.74816 0.25193 1.00000
  Pm3 Pm 0.50377 0.25184 0.25193 1.00000
  Pm4 Pm 0.99991 0.25184 0.74807 1.00000
  Pm5 Pm 0.74807 0.99991 0.25184 1.00000
  Pm6 Pm 0.74807 0.49623 0.74816 1.00000
  Pm7 Pm 0.25193 0.00009 0.74816 1.00000
  Pm8 Pm 0.25193 0.50377 0.25184 1.00000
  Pm9 Pm 0.74816 0.74807 0.49623 1.00000
  Pm10 Pm 0.25184 0.25193 0.50377 1.00000
  Pm11 Pm 0.74816 0.25193 0.00009 1.00000
  Pm12 Pm 0.25184 0.74807 0.99991 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.00000 0.50000 0.00000 1.00000
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