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PmNdSmTh2

Alexandria ALEX

Alex-ID: agm005000286 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PmNdSmTh2
Alex-ID
agm005000286
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
359.55
ų
晶胞参数 a
6.7367
Å
晶胞参数 b
6.7394
Å
晶胞参数 c
8.6064
Å
α 角
113.05
°
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
PmNdSmTh2
Pm
2.00 · 20.0%
Nd
2.00 · 20.0%
Sm
2.00 · 20.0%
Th
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3818
eV/atom
形成能
0.3766
eV/atom
校正后总能量
-54.4164
eV
原始总能量
-54.4164
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
16.1267
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1542_spg63

分解产物

PmNd3Sm4 Pm2Nd Nd SmTh4

计算时间

2022-07-04 16:27:19.910624

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: agm005000286).

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 agm005000286
data_agm005000286
_cell_length_a     6.73671
_cell_length_b     6.73942
_cell_length_c     8.60642
_cell_angle_alpha  113.05001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.54897
_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 0.25000 0.84870 0.69740 1.00000
  Pm2 Pm 0.75000 0.15130 0.30260 1.00000
  Nd1 Nd 0.75000 0.74600 0.49201 1.00000
  Nd2 Nd 0.25000 0.25400 0.50799 1.00000
  Sm1 Sm 0.25000 0.65154 0.30308 1.00000
  Sm2 Sm 0.75000 0.34846 0.69692 1.00000
  Th1 Th 0.50000 0.25076 1.00000 1.00000
  Th2 Th 0.00000 0.74924 0.00000 1.00000
  Th3 Th 0.50000 0.74924 0.00000 1.00000
  Th4 Th 0.00000 0.25076 1.00000 1.00000
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