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ErTlH6

Alexandria ALEX

Alex-ID: agm079393550 · 空间群: Cm (#8)

基础信息

化学式
ErTlH6
Alex-ID
agm079393550
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
93.23
ų
晶胞参数 a
3.8836
Å
晶胞参数 b
3.8837
Å
晶胞参数 c
7.9662
Å
α 角
71.05
°
β 角
71.06
°
γ 角
56.59
°

组成

元素组成(原子分数)
组成信息
化学式
ErTlH6
Er
1.00 · 12.5%
Tl
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2305
eV/atom
形成能
-0.1552
eV/atom
校正后总能量
-27.6095
eV
原始总能量
-27.6095
eV

电子结构

间接带隙
0.0383
eV
直接带隙
1.6983
eV
费米能级态密度
0.4602
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_461_spg12

分解产物

TlH3 ErH3

计算时间

2025-06-26 19:49:57

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: agm079393550).

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 agm079393550
data_agm079393550
_cell_length_a     3.88357
_cell_length_b     3.88374
_cell_length_c     7.96619
_cell_angle_alpha  71.04920
_cell_angle_beta   71.05627
_cell_angle_gamma  56.59424
_cell_volume       93.23338
_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 0.15944 0.65940 0.07044 1.00000
  Tl1 Tl 0.61979 0.11974 0.50719 1.00000
  H1 H 0.74772 0.24768 0.86022 1.00000
  H2 H 0.99711 0.49700 0.36243 1.00000
  H3 H 0.47729 0.97728 0.08537 1.00000
  H4 H 0.11443 0.61468 0.82908 1.00000
  H5 H 0.86097 0.36096 0.86946 1.00000
  H6 H 0.77324 0.27326 0.16580 1.00000
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