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Th2Ti3Ge4

Alexandria ALEX

Alex-ID: agm029664458 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Th2Ti3Ge4
Alex-ID
agm029664458
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
360.87
ų
晶胞参数 a
7.2745
Å
晶胞参数 b
7.3119
Å
晶胞参数 c
7.2188
Å
α 角
70.03
°
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
Th2Ti3Ge4
Th
4.00 · 22.2%
Ti
6.00 · 33.3%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7328
eV/atom
校正后总能量
-127.1889
eV
原始总能量
-127.1889
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
15.7582
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C4_691_spg14

分解产物

Th2Ti3Ge4

计算时间

2024-09-13 13:01:16.109674

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: agm029664458).

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 agm029664458
data_agm029664458
_cell_length_a     7.27448
_cell_length_b     7.31194
_cell_length_c     7.21876
_cell_angle_alpha  70.02656
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.87454
_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
  Th1 Th 0.32906 0.31219 0.05717 1.00000
  Th2 Th 0.82906 0.68781 0.44283 1.00000
  Th3 Th 0.67094 0.68781 0.94283 1.00000
  Th4 Th 0.17094 0.31219 0.55717 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.83787 0.24555 0.24780 1.00000
  Ti4 Ti 0.33787 0.75445 0.25220 1.00000
  Ti5 Ti 0.16213 0.75445 0.75220 1.00000
  Ti6 Ti 0.66213 0.24555 0.74780 1.00000
  Ge1 Ge 0.55021 0.40319 0.36240 1.00000
  Ge2 Ge 0.05021 0.59681 0.13760 1.00000
  Ge3 Ge 0.44979 0.59681 0.63760 1.00000
  Ge4 Ge 0.94979 0.40319 0.86240 1.00000
  Ge5 Ge 0.13675 0.99508 0.36528 1.00000
  Ge6 Ge 0.63675 0.00492 0.13472 1.00000
  Ge7 Ge 0.86325 0.00492 0.63472 1.00000
  Ge8 Ge 0.36325 0.99508 0.86528 1.00000
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