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Ce8Pt4I

Alexandria ALEX

Alex-ID: agm098096860 · 空间群: Pm (#6)

基础信息

化学式
Ce8Pt4I
Alex-ID
agm098096860
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
338.61
ų
晶胞参数 a
4.3713
Å
晶胞参数 b
9.7857
Å
晶胞参数 c
10.0172
Å
α 角
52.21
°
β 角
90.01
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Pt4I
Ce
8.00 · 61.5%
Pt
4.00 · 30.8%
I
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1861
eV/atom
形成能
-0.6171
eV/atom
校正后总能量
-81.3957
eV
原始总能量
-81.3957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
35.8720
总磁矩
4.3822
μB

其他信息

原型 ID

AB4C8_1221_spg6

分解产物

CePt Ce CeI2

计算时间

2025-06-21 22:44:47

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: agm098096860).

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 agm098096860
data_agm098096860
_cell_length_a     4.37132
_cell_length_b     9.78572
_cell_length_c     10.01722
_cell_angle_alpha  52.20512
_cell_angle_beta   90.00594
_cell_angle_gamma  90.01388
_cell_volume       338.60644
_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 0.30703 0.21999 0.22994 1.00000
  Ce2 Ce 0.30785 0.64859 0.11594 1.00000
  Ce3 Ce 0.30802 0.68036 0.68584 1.00000
  Ce4 Ce 0.30781 0.11797 0.66457 1.00000
  Ce5 Ce 0.80778 0.79645 0.35553 1.00000
  Ce6 Ce 0.80781 0.46205 0.33743 1.00000
  Ce7 Ce 0.80799 0.33779 0.79138 1.00000
  Ce8 Ce 0.80828 0.77996 0.77876 1.00000
  Pt1 Pt 0.80786 0.90014 0.97130 1.00000
  Pt2 Pt 0.80694 0.44052 0.03295 1.00000
  Pt3 Pt 0.30801 0.50218 0.52544 1.00000
  Pt4 Pt 0.80673 0.06975 0.45757 1.00000
  I1 I 0.30789 0.04425 0.05334 1.00000
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