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Pm4Nd8Sm3

Alexandria ALEX

Alex-ID: agm005706503 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pm4Nd8Sm3
Alex-ID
agm005706503
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
529.90
ų
晶胞参数 a
7.1057
Å
晶胞参数 b
7.1057
Å
晶胞参数 c
12.7940
Å
α 角
73.88
°
β 角
73.88
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm4Nd8Sm3
Pm
4.00 · 26.7%
Nd
8.00 · 53.3%
Sm
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1331
eV/atom
形成能
0.1313
eV/atom
校正后总能量
-69.3823
eV
原始总能量
-69.3823
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
25.0058
总磁矩
0.0026
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

PmNd3Sm4 Pm2Nd Nd

计算时间

2023-06-29 18:27:39.943038

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: agm005706503).

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 agm005706503
data_agm005706503
_cell_length_a     7.10575
_cell_length_b     7.10575
_cell_length_c     12.79400
_cell_angle_alpha  73.87649
_cell_angle_beta   73.87649
_cell_angle_gamma  59.99994
_cell_volume       529.89960
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33591 0.33591 0.99225 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66409 0.66409 0.00775 1.00000
  Nd1 Nd 0.24640 0.24640 0.26081 1.00000
  Nd2 Nd 0.24803 0.75047 0.25103 1.00000
  Nd3 Nd 0.75047 0.75047 0.25103 1.00000
  Nd4 Nd 0.75047 0.24803 0.25103 1.00000
  Nd5 Nd 0.75360 0.75360 0.73919 1.00000
  Nd6 Nd 0.75197 0.24953 0.74897 1.00000
  Nd7 Nd 0.24953 0.24953 0.74897 1.00000
  Nd8 Nd 0.24953 0.75197 0.74897 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
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