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Ce4TlHg2Os

Alexandria ALEX

Alex-ID: agm045273651 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce4TlHg2Os
Alex-ID
agm045273651
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
209.72
ų
晶胞参数 a
9.0428
Å
晶胞参数 b
9.0428
Å
晶胞参数 c
9.0428
Å
α 角
34.33
°
β 角
34.33
°
γ 角
34.33
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4TlHg2Os
Ce
4.00 · 50.0%
Tl
1.00 · 12.5%
Hg
2.00 · 25.0%
Os
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-0.2581
eV/atom
校正后总能量
-40.1180
eV
原始总能量
-40.1180
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.7270
总磁矩
2.1330
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

Ce5Tl3Os Ce5HgOs2 Ce2TlOs CeHg2

计算时间

2025-02-24 08:05:41

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: agm045273651).

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 agm045273651
data_agm045273651
_cell_length_a     9.04277
_cell_length_b     9.04277
_cell_length_c     9.04277
_cell_angle_alpha  34.32713
_cell_angle_beta   34.32713
_cell_angle_gamma  34.32713
_cell_volume       209.71706
_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
  Ce1 Ce 0.60381 0.60381 0.60381 1.00000
  Ce2 Ce 0.14532 0.14532 0.14532 1.00000
  Ce3 Ce 0.85468 0.85468 0.85468 1.00000
  Ce4 Ce 0.39619 0.39619 0.39619 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.26956 0.26956 0.26956 1.00000
  Hg2 Hg 0.73044 0.73044 0.73044 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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