CeAs(H4Pt)2

Alexandria ALEX

Alex-ID: agm007612002 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeAs(H4Pt)2

Alex-ID

agm007612002

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

145.78

Å³

晶胞参数 a

4.4534

晶胞参数 b

6.1475

晶胞参数 c

7.3524

α 角

49.27

β 角

84.75

γ 角

98.75

组成

元素组成（原子分数）

组成信息

化学式

CeAs(H4Pt)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1563

eV/atom

形成能

-0.2156

eV/atom

校正后总能量

-51.2650

原始总能量

-51.2650

电子结构

间接带隙

0.0000

直接带隙

0.0331

费米能级态密度

5.4844

总磁矩

0.7387

μB

其他信息

原型 ID

ABC2D8_387_spg2

分解产物

CeH6Pt AsH9 CeAsHPt Ce(HPt)3

计算时间

2025-04-29 18:32:52

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: agm007612002).

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 agm007612002
data_agm007612002
_cell_length_a     4.45336
_cell_length_b     6.14751
_cell_length_c     7.35239
_cell_angle_alpha  49.27001
_cell_angle_beta   84.74629
_cell_angle_gamma  98.75282
_cell_volume       145.78056
_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 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.54745 0.66765 0.52764 1.00000
  H2 H 0.18873 0.65585 0.76190 1.00000
  H3 H 0.45255 0.33235 0.47236 1.00000
  H4 H 0.68201 0.70459 0.85269 1.00000
  H5 H 0.31799 0.29541 0.14731 1.00000
  H6 H 0.70560 0.24714 0.91517 1.00000
  H7 H 0.29440 0.75286 0.08483 1.00000
  H8 H 0.81127 0.34415 0.23810 1.00000
  Pt1 Pt 0.44095 0.46527 0.83176 1.00000
  Pt2 Pt 0.55905 0.53473 0.16824 1.00000

获取直接链接