导航

HEAS Data Platform · 材料科学计算数据库

Ce6PaC8

Alexandria ALEX

Alex-ID: agm072908232 · 空间群: P-1 (#2)

基础信息

化学式
Ce6PaC8
Alex-ID
agm072908232
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
262.13
ų
晶胞参数 a
6.4765
Å
晶胞参数 b
6.4647
Å
晶胞参数 c
6.5887
Å
α 角
92.42
°
β 角
102.20
°
γ 角
102.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6PaC8
Ce
6.00 · 40.0%
Pa
1.00 · 6.7%
C
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.1840
eV/atom
校正后总能量
-121.6537
eV
原始总能量
-121.6537
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
13.3277
总磁矩
0.9847
μB

其他信息

原型 ID

AB6C8_115_spg148

分解产物

PaC Ce Ce2C3

计算时间

2024-10-05 13:30:32.897650

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: agm072908232).

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 agm072908232
data_agm072908232
_cell_length_a     6.47649
_cell_length_b     6.46465
_cell_length_c     6.58871
_cell_angle_alpha  92.41817
_cell_angle_beta   102.19831
_cell_angle_gamma  102.49222
_cell_volume       262.12693
_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 0.27708 0.11368 0.54151 1.00000
  Ce2 Ce 0.57856 0.26749 0.10519 1.00000
  Ce3 Ce 0.12342 0.56716 0.30043 1.00000
  Ce4 Ce 0.72292 0.88632 0.45849 1.00000
  Ce5 Ce 0.42144 0.73251 0.89481 1.00000
  Ce6 Ce 0.87658 0.43284 0.69957 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  C1 C 0.20239 0.39556 0.01287 1.00000
  C2 C 0.79761 0.60444 0.98713 1.00000
  C3 C 0.33048 0.92200 0.19645 1.00000
  C4 C 0.22935 0.30883 0.83106 1.00000
  C5 C 0.91533 0.19253 0.33099 1.00000
  C6 C 0.66952 0.07800 0.80355 1.00000
  C7 C 0.77065 0.69117 0.16894 1.00000
  C8 C 0.08467 0.80747 0.66901 1.00000
获取直接链接