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TbSm(WN3)2

Alexandria ALEX

Alex-ID: agm015751640 · 空间群: C2/c (#15)

基础信息

化学式
TbSm(WN3)2
Alex-ID
agm015751640
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
314.17
ų
晶胞参数 a
7.3317
Å
晶胞参数 b
7.3317
Å
晶胞参数 c
6.2829
Å
α 角
74.92
°
β 角
74.92
°
γ 角
82.58
°

组成

元素组成(原子分数)
组成信息
化学式
TbSm(WN3)2
Tb
2.00 · 10.0%
Sm
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2208
eV/atom
校正后总能量
-190.3698
eV
原始总能量
-190.3698
eV

电子结构

间接带隙
2.3335
eV
直接带隙
2.5041
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

TbSm(WN3)2

计算时间

2024-11-03 21:22:29.508153

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: agm015751640).

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 agm015751640
data_agm015751640
_cell_length_a     7.33171
_cell_length_b     7.33171
_cell_length_c     6.28290
_cell_angle_alpha  74.91550
_cell_angle_beta   74.91550
_cell_angle_gamma  82.57598
_cell_volume       314.17235
_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
  Tb1 Tb 0.91094 0.08906 0.75000 1.00000
  Tb2 Tb 0.08906 0.91094 0.25000 1.00000
  Sm1 Sm 0.29939 0.70061 0.75000 1.00000
  Sm2 Sm 0.70061 0.29939 0.25000 1.00000
  W1 W 0.80038 0.61915 0.75809 1.00000
  W2 W 0.38085 0.19962 0.74191 1.00000
  W3 W 0.19962 0.38085 0.24191 1.00000
  W4 W 0.61915 0.80038 0.25809 1.00000
  N1 N 0.99830 0.78097 0.64973 1.00000
  N2 N 0.21903 0.00170 0.85027 1.00000
  N3 N 0.00170 0.21903 0.35027 1.00000
  N4 N 0.78097 0.99830 0.14973 1.00000
  N5 N 0.89078 0.37764 0.84252 1.00000
  N6 N 0.62236 0.10922 0.65748 1.00000
  N7 N 0.10922 0.62236 0.15748 1.00000
  N8 N 0.37764 0.89078 0.34252 1.00000
  N9 N 0.64950 0.63853 0.53911 1.00000
  N10 N 0.36147 0.35050 0.96089 1.00000
  N11 N 0.35050 0.36147 0.46089 1.00000
  N12 N 0.63853 0.64950 0.03911 1.00000
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