Ce3Ge6Pt5

Alexandria ALEX

Alex-ID: agm005698452 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Ce3Ge6Pt5

Alex-ID

agm005698452

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

532.72

Å³

晶胞参数 a

4.4268

晶胞参数 b

9.1598

晶胞参数 c

13.1379

α 角

90.00

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

Ce3Ge6Pt5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

能量与稳定性

凸包上方能量

0.0854

eV/atom

形成能

-0.8055

eV/atom

校正后总能量

-174.4446

原始总能量

-174.4446

电子结构

间接带隙

0.0000

直接带隙

0.0029

费米能级态密度

28.0606

总磁矩

1.4034

μB

其他信息

原型 ID

A3B5C6_16_spg59

分解产物

Ce(GePt)2 Ce3(Ge3Pt2)2

计算时间

2023-06-30 12:52:03.236296

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: agm005698452).

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 agm005698452
data_agm005698452
_cell_length_a     4.42677
_cell_length_b     9.15977
_cell_length_c     13.13789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.71774
_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 0.26033 0.69091 1.00000
  Ce2 Ce 0.50000 0.73967 0.19091 1.00000
  Ce3 Ce 0.50000 0.73967 0.80909 1.00000
  Ce4 Ce 0.00000 0.24380 0.00000 1.00000
  Ce5 Ce 0.50000 0.75620 0.50000 1.00000
  Ce6 Ce 0.00000 0.26033 0.30909 1.00000
  Ge1 Ge 0.00000 0.97160 0.84194 1.00000
  Ge2 Ge 0.50000 0.02840 0.65806 1.00000
  Ge3 Ge 0.50000 0.38391 0.82795 1.00000
  Ge4 Ge 0.50000 0.53973 0.00000 1.00000
  Ge5 Ge 0.00000 0.46027 0.50000 1.00000
  Ge6 Ge 0.00000 0.61609 0.67205 1.00000
  Ge7 Ge 0.00000 0.61609 0.32795 1.00000
  Ge8 Ge 0.50000 0.94427 0.00000 1.00000
  Ge9 Ge 0.00000 0.97160 0.15806 1.00000
  Ge10 Ge 0.50000 0.38391 0.17205 1.00000
  Ge11 Ge 0.00000 0.05573 0.50000 1.00000
  Ge12 Ge 0.50000 0.02840 0.34194 1.00000
  Pt1 Pt 0.00000 0.52169 0.87554 1.00000
  Pt2 Pt 0.00000 0.88964 0.65304 1.00000
  Pt3 Pt 0.00000 0.79100 0.00000 1.00000
  Pt4 Pt 0.50000 0.47831 0.62446 1.00000
  Pt5 Pt 0.50000 0.20900 0.50000 1.00000
  Pt6 Pt 0.00000 0.52169 0.12446 1.00000
  Pt7 Pt 0.50000 0.47831 0.37554 1.00000
  Pt8 Pt 0.00000 0.88964 0.34696 1.00000
  Pt9 Pt 0.50000 0.11036 0.84696 1.00000
  Pt10 Pt 0.50000 0.11036 0.15304 1.00000

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