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Er3TmTe5

Alexandria ALEX

Alex-ID: agm072255387 · 空间群: P1 (#1)

基础信息

化学式
Er3TmTe5
Alex-ID
agm072255387
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
337.98
ų
晶胞参数 a
7.0792
Å
晶胞参数 b
7.1848
Å
晶胞参数 c
7.6862
Å
α 角
70.70
°
β 角
79.88
°
γ 角
66.52
°

组成

元素组成(原子分数)
组成信息
化学式
Er3TmTe5
Er
3.00 · 33.3%
Tm
1.00 · 11.1%
Te
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2429
eV/atom
形成能
-1.1089
eV/atom
校正后总能量
-43.8489
eV
原始总能量
-43.8489
eV

电子结构

间接带隙
0.0761
eV
直接带隙
0.1602
eV
费米能级态密度
4.5490
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1242_spg1

分解产物

Er5Te6 Tm3Te4 Er3Te4

计算时间

2024-09-25 00:11:49.684954

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: agm072255387).

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 agm072255387
data_agm072255387
_cell_length_a     7.07921
_cell_length_b     7.18479
_cell_length_c     7.68621
_cell_angle_alpha  70.69603
_cell_angle_beta   79.87624
_cell_angle_gamma  66.52481
_cell_volume       337.98403
_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
  Er1 Er 0.75761 0.93666 0.92280 1.00000
  Er2 Er 0.21782 0.13452 0.89022 1.00000
  Er3 Er 0.58257 0.48993 0.89980 1.00000
  Tm1 Tm 0.17574 0.92687 0.47984 1.00000
  Te1 Te 0.13717 0.59629 0.82394 1.00000
  Te2 Te 0.86840 0.11416 0.17932 1.00000
  Te3 Te 0.53688 0.92700 0.62093 1.00000
  Te4 Te 0.47768 0.73686 0.18821 1.00000
  Te5 Te 0.88335 0.28250 0.61919 1.00000
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