导航

HEAS Data Platform · 材料科学计算数据库

Ce2TcGe3

Alexandria ALEX

Alex-ID: agm005680179 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Ce2TcGe3
Alex-ID
agm005680179
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
232.35
ų
晶胞参数 a
5.7259
Å
晶胞参数 b
5.7259
Å
晶胞参数 c
8.1832
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2TcGe3
Ce
4.00 · 33.3%
Tc
2.00 · 16.7%
Ge
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0755
eV/atom
形成能
-0.5468
eV/atom
校正后总能量
-78.7334
eV
原始总能量
-78.7334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0359
eV
费米能级态密度
9.2125
总磁矩
1.8991
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Ce3Ge5 CeTcGe Ce2Tc3Ge5

计算时间

2023-08-18 05:53:36.816897

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: agm005680179).

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 agm005680179
data_agm005680179
_cell_length_a     5.72587
_cell_length_b     5.72586
_cell_length_c     8.18320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       232.34634
_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 0.66667 0.33333 0.41798 1.00000
  Ce2 Ce 0.33333 0.66667 0.58202 1.00000
  Ce3 Ce 0.33333 0.66667 0.91798 1.00000
  Ce4 Ce 0.66667 0.33333 0.08202 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.16665 0.33331 0.25000 1.00000
  Ge2 Ge 0.33331 0.16666 0.75000 1.00000
  Ge3 Ge 0.83335 0.66669 0.75000 1.00000
  Ge4 Ge 0.16665 0.83334 0.25000 1.00000
  Ge5 Ge 0.83335 0.16666 0.75000 1.00000
  Ge6 Ge 0.66669 0.83334 0.25000 1.00000
获取直接链接