Ce3Ho(PaAs3)2

Alexandria ALEX

Alex-ID: agm047350198 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce3Ho(PaAs3)2

Alex-ID

agm047350198

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

304.39

Å³

晶胞参数 a

7.1844

晶胞参数 b

7.1844

晶胞参数 c

7.2181

α 角

80.45

β 角

99.55

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ce3Ho(PaAs3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

-1.3180

eV/atom

校正后总能量

-85.0912

原始总能量

-85.0912

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

22.6388

总磁矩

2.9258

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Ce5PaAs6 CePa4As5 Ho5PaAs6

计算时间

2025-01-30 17:28:36

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: agm047350198).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm047350198
data_agm047350198
_cell_length_a     7.18444
_cell_length_b     7.18444
_cell_length_c     7.21805
_cell_angle_alpha  80.45048
_cell_angle_beta   99.54952
_cell_angle_gamma  60.00283
_cell_volume       304.38505
_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 0.16611 0.16611 0.00000 1.00000
  Ce2 Ce 0.83389 0.83389 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33337 0.33337 0.50000 1.00000
  Pa2 Pa 0.66663 0.66663 0.50000 1.00000
  As1 As 0.41511 0.91996 0.74017 1.00000
  As2 As 0.25472 0.74528 0.25927 1.00000
  As3 As 0.58489 0.08004 0.25983 1.00000
  As4 As 0.08004 0.58489 0.74017 1.00000
  As5 As 0.74528 0.25472 0.74073 1.00000
  As6 As 0.91996 0.41511 0.25983 1.00000

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