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Ce3AsHC

Alexandria ALEX

Alex-ID: agm006798567 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ce3AsHC
Alex-ID
agm006798567
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
237.39
ų
晶胞参数 a
3.7978
Å
晶胞参数 b
6.8220
Å
晶胞参数 c
9.5596
Å
α 角
73.43
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3AsHC
Ce
6.00 · 50.0%
As
2.00 · 16.7%
H
2.00 · 16.7%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0688
eV/atom
形成能
-0.6472
eV/atom
校正后总能量
-77.5955
eV
原始总能量
-77.5955
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
22.0949
总磁矩
3.6642
μB

其他信息

原型 ID

ABCD3_373_spg11

分解产物

Ce2HC CeAs

计算时间

2024-03-16 08:20:16.941835

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: agm006798567).

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 agm006798567
data_agm006798567
_cell_length_a     3.79777
_cell_length_b     6.82204
_cell_length_c     9.55964
_cell_angle_alpha  73.42958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.39031
_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 0.75000 0.73387 0.57186 1.00000
  Ce2 Ce 0.25000 0.91820 0.83564 1.00000
  Ce3 Ce 0.25000 0.40660 0.86959 1.00000
  Ce4 Ce 0.25000 0.26613 0.42814 1.00000
  Ce5 Ce 0.75000 0.59340 0.13041 1.00000
  Ce6 Ce 0.75000 0.08180 0.16436 1.00000
  As1 As 0.25000 0.73372 0.33068 1.00000
  As2 As 0.75000 0.26628 0.66932 1.00000
  H1 H 0.75000 0.07724 0.40661 1.00000
  H2 H 0.25000 0.92276 0.59339 1.00000
  C1 C 0.75000 0.66921 0.85401 1.00000
  C2 C 0.25000 0.33079 0.14599 1.00000
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