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Tb6Np2Sc3

Alexandria ALEX

Alex-ID: agm011925383 · 空间群: C2/m (#12)

基础信息

化学式
Tb6Np2Sc3
Alex-ID
agm011925383
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
309.20
ų
晶胞参数 a
3.6873
Å
晶胞参数 b
8.4990
Å
晶胞参数 c
11.5014
Å
α 角
119.23
°
β 角
99.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Np2Sc3
Tb
6.00 · 54.5%
Np
2.00 · 18.2%
Sc
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1421
eV/atom
形成能
0.1421
eV/atom
校正后总能量
-71.1071
eV
原始总能量
-71.1071
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
19.9185
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_194_spg12

分解产物

Tb Np Sc

计算时间

2024-07-13 14:13:01.026831

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: agm011925383).

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 agm011925383
data_agm011925383
_cell_length_a     3.68726
_cell_length_b     8.49898
_cell_length_c     11.50136
_cell_angle_alpha  119.22547
_cell_angle_beta   99.22259
_cell_angle_gamma  90.00183
_cell_volume       309.19756
_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 0.42470 0.61488 0.34933 1.00000
  Tb2 Tb 0.64636 0.11026 0.79237 1.00000
  Tb3 Tb 0.57530 0.38512 0.65067 1.00000
  Tb4 Tb 0.35364 0.88974 0.20763 1.00000
  Tb5 Tb 0.07208 0.71665 0.64383 1.00000
  Tb6 Tb 0.92792 0.28335 0.35617 1.00000
  Np1 Np 0.21800 0.50074 0.93606 1.00000
  Np2 Np 0.78200 0.49926 0.06394 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.71441 0.81121 0.92887 1.00000
  Sc3 Sc 0.28559 0.18879 0.07113 1.00000
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