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CeY3(TmSb3)2

Alexandria ALEX

Alex-ID: agm044470302 · 空间群: C2/m (#12)

基础信息

化学式
CeY3(TmSb3)2
Alex-ID
agm044470302
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
359.48
ų
晶胞参数 a
7.6042
Å
晶胞参数 b
7.6042
Å
晶胞参数 c
7.6153
Å
α 角
80.41
°
β 角
80.41
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
CeY3(TmSb3)2
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
2.00 · 16.7%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-1.1130
eV/atom
校正后总能量
-72.3569
eV
原始总能量
-72.3569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0322
eV
费米能级态密度
6.2048
总磁矩
0.6623
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Y3TmSb4 CeY2Sb3 YTm3Sb4

计算时间

2024-08-24 23:43:32.964188

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: agm044470302).

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 agm044470302
data_agm044470302
_cell_length_a     7.60421
_cell_length_b     7.60421
_cell_length_c     7.61534
_cell_angle_alpha  80.40586
_cell_angle_beta   80.40586
_cell_angle_gamma  120.01384
_cell_volume       359.48443
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.83567 0.16433 0.50000 1.00000
  Y2 Y 0.16433 0.83567 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.66743 0.33257 0.00000 1.00000
  Tm2 Tm 0.33257 0.66743 0.00000 1.00000
  Sb1 Sb 0.57860 0.91646 0.24998 1.00000
  Sb2 Sb 0.74396 0.74396 0.75297 1.00000
  Sb3 Sb 0.42140 0.08354 0.75002 1.00000
  Sb4 Sb 0.91646 0.57860 0.24998 1.00000
  Sb5 Sb 0.25604 0.25604 0.24703 1.00000
  Sb6 Sb 0.08354 0.42140 0.75002 1.00000
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