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Tb2Nd3ErSe6

Alexandria ALEX

Alex-ID: agm032805641 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb2Nd3ErSe6
Alex-ID
agm032805641
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
304.29
ų
晶胞参数 a
9.2592
Å
晶胞参数 b
9.2592
Å
晶胞参数 c
8.3784
Å
α 角
77.66
°
β 角
102.34
°
γ 角
154.27
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Nd3ErSe6
Tb
2.00 · 16.7%
Nd
3.00 · 25.0%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.7913
eV/atom
校正后总能量
-70.5833
eV
原始总能量
-70.5833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
6.5818
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

Tb2Nd3Se5 Tb4NdSe5 NdErSe2

计算时间

2024-12-12 01:28:45

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: agm032805641).

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 agm032805641
data_agm032805641
_cell_length_a     9.25922
_cell_length_b     9.25922
_cell_length_c     8.37836
_cell_angle_alpha  77.66479
_cell_angle_beta   102.33521
_cell_angle_gamma  154.26755
_cell_volume       304.28580
_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 0.16955 0.83045 0.83253 1.00000
  Tb2 Tb 0.83045 0.16955 0.16747 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.83475 0.16525 0.66262 1.00000
  Nd3 Nd 0.16525 0.83475 0.33738 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66398 0.33602 0.07490 1.00000
  Se2 Se 0.33241 0.66759 0.40633 1.00000
  Se3 Se 0.33602 0.66398 0.92510 1.00000
  Se4 Se 0.99506 0.00494 0.23475 1.00000
  Se5 Se 0.00494 0.99506 0.76525 1.00000
  Se6 Se 0.66759 0.33241 0.59367 1.00000
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