导航

HEAS Data Platform · 材料科学计算数据库

Er2TlH7

Alexandria ALEX

Alex-ID: agm006204331 · 空间群: P3m1 (#156)

基础信息

化学式
Er2TlH7
Alex-ID
agm006204331
元素数
3
位点数
10
空间群
P3m1 (#156)
晶系
trigonal
体积
111.58
ų
晶胞参数 a
3.6023
Å
晶胞参数 b
3.6023
Å
晶胞参数 c
11.7108
Å
α 角
117.33
°
β 角
62.68
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Er2TlH7
H
7.00 · 70.0%
Tl
1.00 · 10.0%
Er
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1209
eV/atom
形成能
-0.4590
eV/atom
校正后总能量
-38.7600
eV
原始总能量
-38.7600
eV

电子结构

间接带隙
0.0000
eV
直接带隙
1.2865
eV
费米能级态密度
0.9086
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_863_spg1

分解产物

TlH3 ErH3 Tl

计算时间

2023-11-09 23:33:23

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: agm006204331).

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 agm006204331
data_agm006204331
_cell_length_a     3.60225
_cell_length_b     3.60230
_cell_length_c     11.71078
_cell_angle_alpha  117.33357
_cell_angle_beta   62.67781
_cell_angle_gamma  120.01095
_cell_volume       111.58180
_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
  H1 H 0.83786 0.59070 0.39801 1.00000
  H2 H 0.18798 0.24112 0.71664 1.00000
  H3 H 0.39002 0.03955 0.84811 1.00000
  H4 H 0.04460 0.38382 0.18980 1.00000
  H5 H 0.38779 0.04097 0.51525 1.00000
  H6 H 0.26794 0.16054 0.30074 1.00000
  H7 H 0.94150 0.48742 0.62880 1.00000
  Tl1 Tl 0.95506 0.47548 0.95143 1.00000
  Er1 Er 0.61548 0.81343 0.62150 1.00000
  Er2 Er 0.60415 0.82435 0.29789 1.00000
获取直接链接