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Pm2NdSm4Th

Alexandria ALEX

Alex-ID: agm004866166 · 空间群: P2/m (#10)

基础信息

化学式
Pm2NdSm4Th
Alex-ID
agm004866166
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
271.43
ų
晶胞参数 a
3.6385
Å
晶胞参数 b
6.2880
Å
晶胞参数 c
12.0535
Å
α 角
79.81
°
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
Pm2NdSm4Th
Pm
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
4.00 · 50.0%
Th
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0340
eV/atom
形成能
0.0310
eV/atom
校正后总能量
-40.3417
eV
原始总能量
-40.3417
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
11.9095
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_449_spg10

分解产物

PmSm2 PmNd3Sm4 Pm2Nd SmTh4

计算时间

2023-01-27 11:04:44.626306

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: agm004866166).

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 agm004866166
data_agm004866166
_cell_length_a     3.63853
_cell_length_b     6.28804
_cell_length_c     12.05348
_cell_angle_alpha  79.81084
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99982
_cell_volume       271.42525
_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 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.74724 0.74783 1.00000
  Sm2 Sm 1.00000 0.25277 0.25217 1.00000
  Sm3 Sm 0.50000 0.74275 0.25515 1.00000
  Sm4 Sm 0.50000 0.25725 0.74485 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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