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Tl2FeH2

Alexandria ALEX

Alex-ID: agm006451646 · 空间群: C2/m (#12)

基础信息

化学式
Tl2FeH2
Alex-ID
agm006451646
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
163.34
ų
晶胞参数 a
5.2588
Å
晶胞参数 b
5.2588
Å
晶胞参数 c
8.0375
Å
α 角
65.84
°
β 角
65.84
°
γ 角
56.03
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2FeH2
Tl
4.00 · 40.0%
Fe
2.00 · 20.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3991
eV/atom
形成能
0.3555
eV/atom
校正后总能量
-35.7948
eV
原始总能量
-35.7948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
5.7346
总磁矩
3.7620
μB

其他信息

原型 ID

AB2C2_112_spg2

分解产物

FeH Tl TlH3

计算时间

2024-05-29 04:34:24.713600

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: agm006451646).

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 agm006451646
data_agm006451646
_cell_length_a     5.25880
_cell_length_b     5.25880
_cell_length_c     8.03749
_cell_angle_alpha  65.84279
_cell_angle_beta   65.84279
_cell_angle_gamma  56.02977
_cell_volume       163.33762
_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
  Tl1 Tl 0.80125 0.80125 0.85891 1.00000
  Tl2 Tl 0.41836 0.41836 0.36805 1.00000
  Tl3 Tl 0.58164 0.58164 0.63195 1.00000
  Tl4 Tl 0.19875 0.19875 0.14109 1.00000
  Fe1 Fe 0.75421 0.24579 0.00000 1.00000
  Fe2 Fe 0.24579 0.75421 0.00000 1.00000
  H1 H 0.17784 0.17784 0.49504 1.00000
  H2 H 0.88047 0.88047 0.14283 1.00000
  H3 H 0.82216 0.82216 0.50496 1.00000
  H4 H 0.11953 0.11953 0.85717 1.00000
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