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Er2Tm3Te2

Alexandria ALEX

Alex-ID: agm003306366 · 空间群: C2/m (#12)

基础信息

化学式
Er2Tm3Te2
Alex-ID
agm003306366
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
198.14
ų
晶胞参数 a
3.9180
Å
晶胞参数 b
6.7462
Å
晶胞参数 c
8.4251
Å
α 角
110.62
°
β 角
90.00
°
γ 角
106.88
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Tm3Te2
Er
2.00 · 28.6%
Tm
3.00 · 42.9%
Te
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0551
eV/atom
形成能
-0.6611
eV/atom
校正后总能量
-33.4511
eV
原始总能量
-33.4511
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
7.2746
总磁矩
0.0001
μB

其他信息

原型 ID

A2B2C3_194_spg12

分解产物

Tm3Te ErTm15 ErTe

计算时间

2022-02-04 00:04:26.543085

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: agm003306366).

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 agm003306366
data_agm003306366
_cell_length_a     3.91798
_cell_length_b     6.74624
_cell_length_c     8.42511
_cell_angle_alpha  110.62187
_cell_angle_beta   90.00000
_cell_angle_gamma  106.88085
_cell_volume       198.13506
_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 0.86626 0.73253 0.20526 1.00000
  Er2 Er 0.13374 0.26747 0.79474 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.61671 0.23343 0.44348 1.00000
  Tm3 Tm 0.38329 0.76657 0.55652 1.00000
  Te1 Te 0.81836 0.63673 0.79491 1.00000
  Te2 Te 0.18164 0.36327 0.20509 1.00000
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