导航

HEAS Data Platform · 材料科学计算数据库

Er3TlS2

Alexandria ALEX

Alex-ID: agm005804129 · 空间群: Cmcm (#63)

基础信息

化学式
Er3TlS2
Alex-ID
agm005804129
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
297.26
ų
晶胞参数 a
3.8155
Å
晶胞参数 b
7.3944
Å
晶胞参数 c
10.9053
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.95
°

组成

元素组成(原子分数)
组成信息
化学式
Er3TlS2
Er
6.00 · 50.0%
Tl
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1967
eV/atom
形成能
-1.4466
eV/atom
校正后总能量
-65.9784
eV
原始总能量
-63.3245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
6.3793
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_39_spg63

分解产物

Er5TlS4 Er2TlS

计算时间

2023-08-25 03:54:27.536028

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: agm005804129).

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 agm005804129
data_agm005804129
_cell_length_a     3.81548
_cell_length_b     7.39441
_cell_length_c     10.90534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.95130
_cell_volume       297.25871
_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 0.64184 0.28367 0.02442 1.00000
  Er2 Er 0.03784 0.07568 0.75000 1.00000
  Er3 Er 0.64184 0.28367 0.47558 1.00000
  Er4 Er 0.96216 0.92432 0.25000 1.00000
  Er5 Er 0.35816 0.71633 0.97558 1.00000
  Er6 Er 0.35816 0.71633 0.52442 1.00000
  Tl1 Tl 0.27843 0.55686 0.25000 1.00000
  Tl2 Tl 0.72157 0.44314 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.58998 0.17996 0.25000 1.00000
  S4 S 0.41002 0.82004 0.75000 1.00000
获取直接链接