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CsTmI4

Alexandria ALEX

Alex-ID: agm021290160 · 空间群: P-1 (#2)

基础信息

化学式
CsTmI4
Alex-ID
agm021290160
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
611.99
ų
晶胞参数 a
7.4758
Å
晶胞参数 b
8.9743
Å
晶胞参数 c
10.3497
Å
α 角
102.00
°
β 角
103.64
°
γ 角
107.88
°

组成

元素组成(原子分数)
组成信息
化学式
CsTmI4
Cs
2.00 · 16.7%
Tm
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-1.4547
eV/atom
校正后总能量
-40.5128
eV
原始总能量
-40.5128
eV

电子结构

间接带隙
3.2915
eV
直接带隙
3.3198
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_901_spg2

分解产物

Cs3Tm2I9 TmI3

计算时间

2025-01-18 09:35:57

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: agm021290160).

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 agm021290160
data_agm021290160
_cell_length_a     7.47584
_cell_length_b     8.97429
_cell_length_c     10.34973
_cell_angle_alpha  101.99738
_cell_angle_beta   103.64261
_cell_angle_gamma  107.87933
_cell_volume       611.98817
_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
  Cs1 Cs 0.25726 0.36307 0.64803 1.00000
  Cs2 Cs 0.74274 0.63693 0.35197 1.00000
  Tm1 Tm 0.16881 0.89852 0.87588 1.00000
  Tm2 Tm 0.83119 0.10148 0.12412 1.00000
  I1 I 0.26091 0.91993 0.61910 1.00000
  I2 I 0.14033 0.43078 0.26726 1.00000
  I3 I 0.09739 0.91129 0.15915 1.00000
  I4 I 0.90261 0.08871 0.84085 1.00000
  I5 I 0.85967 0.56922 0.73274 1.00000
  I6 I 0.73909 0.08007 0.38090 1.00000
  I7 I 0.51820 0.23802 0.02425 1.00000
  I8 I 0.48180 0.76198 0.97575 1.00000
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