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Tm2Nb3Ge4

Alexandria ALEX

Alex-ID: agm005676480 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Tm2Nb3Ge4
Alex-ID
agm005676480
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
337.32
ų
晶胞参数 a
7.0047
Å
晶胞参数 b
7.1484
Å
晶胞参数 c
7.1470
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.51
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2Nb3Ge4
Tm
4.00 · 22.2%
Nb
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
-0.7417
eV/atom
校正后总能量
-128.5937
eV
原始总能量
-128.5937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.8714
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Tm2Nb3Ge4

计算时间

2023-06-27 02:28:53.469374

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: agm005676480).

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 agm005676480
data_agm005676480
_cell_length_a     7.00472
_cell_length_b     7.14840
_cell_length_c     7.14696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.50858
_cell_volume       337.32187
_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
  Tm1 Tm 0.55838 0.18711 0.32839 1.00000
  Tm2 Tm 0.94162 0.81289 0.82839 1.00000
  Tm3 Tm 0.44162 0.81289 0.67161 1.00000
  Tm4 Tm 0.05838 0.18711 0.17161 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74613 0.25448 0.82394 1.00000
  Nb4 Nb 0.75387 0.74552 0.32394 1.00000
  Nb5 Nb 0.25387 0.74552 0.17606 1.00000
  Nb6 Nb 0.24613 0.25448 0.67606 1.00000
  Ge1 Ge 0.85535 0.08345 0.53540 1.00000
  Ge2 Ge 0.64465 0.91655 0.03540 1.00000
  Ge3 Ge 0.14465 0.91655 0.46460 1.00000
  Ge4 Ge 0.35535 0.08345 0.96460 1.00000
  Ge5 Ge 0.86538 0.48910 0.13129 1.00000
  Ge6 Ge 0.63462 0.51090 0.63129 1.00000
  Ge7 Ge 0.13462 0.51090 0.86871 1.00000
  Ge8 Ge 0.36538 0.48910 0.36871 1.00000
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