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Nd3(SmTh2)2

Alexandria ALEX

Alex-ID: agm005663259 · 空间群: P-1 (#2)

基础信息

化学式
Nd3(SmTh2)2
Alex-ID
agm005663259
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
301.36
ų
晶胞参数 a
6.2830
Å
晶胞参数 b
6.2674
Å
晶胞参数 c
13.0441
Å
α 角
136.28
°
β 角
75.81
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3(SmTh2)2
Nd
3.00 · 33.3%
Sm
2.00 · 22.2%
Th
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0827
eV/atom
形成能
0.0782
eV/atom
校正后总能量
-52.7496
eV
原始总能量
-52.7496
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
14.3631
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_284_spg2

分解产物

Nd3Sm5 SmTh4 Nd

计算时间

2023-06-27 12:02:22.950248

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: agm005663259).

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 agm005663259
data_agm005663259
_cell_length_a     6.28296
_cell_length_b     6.26739
_cell_length_c     13.04411
_cell_angle_alpha  136.27725
_cell_angle_beta   75.80820
_cell_angle_gamma  120.05909
_cell_volume       301.35518
_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
  Nd1 Nd 0.55583 0.11426 0.66980 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.44417 0.88574 0.33020 1.00000
  Sm1 Sm 0.77226 0.54369 0.32983 1.00000
  Sm2 Sm 0.22774 0.45631 0.67017 1.00000
  Th1 Th 0.67282 0.33566 0.99990 1.00000
  Th2 Th 0.32718 0.66434 0.00010 1.00000
  Th3 Th 0.89847 0.79265 0.66987 1.00000
  Th4 Th 0.10153 0.20735 0.33013 1.00000
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