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Tm6NbGe8

Alexandria ALEX

Alex-ID: agm072931834 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tm6NbGe8
Alex-ID
agm072931834
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
327.08
ų
晶胞参数 a
7.3574
Å
晶胞参数 b
7.3574
Å
晶胞参数 c
7.3574
Å
α 角
67.57
°
β 角
67.57
°
γ 角
67.57
°

组成

元素组成（原子分数）
组成信息
化学式
Tm6NbGe8
Tm
6.00 · 40.0%
Nb
1.00 · 6.7%
Ge
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1958
eV/atom
形成能
-0.5745
eV/atom
校正后总能量
-82.4550
eV
原始总能量
-82.4550
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
9.7318
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Tm2Nb3Ge4 Tm3Ge4 TmGe

计算时间

2024-10-06 07:26:48.020757

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: agm072931834).

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 agm072931834
data_agm072931834
_cell_length_a     7.35742
_cell_length_b     7.35742
_cell_length_c     7.35742
_cell_angle_alpha  67.57460
_cell_angle_beta   67.57460
_cell_angle_gamma  67.57460
_cell_volume       327.07813
_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 0.16305 0.66095 0.40351 1.00000
  Tm2 Tm 0.40351 0.16305 0.66095 1.00000
  Tm3 Tm 0.66095 0.40351 0.16305 1.00000
  Tm4 Tm 0.83695 0.33905 0.59649 1.00000
  Tm5 Tm 0.59649 0.83695 0.33905 1.00000
  Tm6 Tm 0.33905 0.59649 0.83695 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.28620 0.28620 0.28620 1.00000
  Ge2 Ge 0.71380 0.71380 0.71380 1.00000
  Ge3 Ge 0.84932 0.03557 0.40949 1.00000
  Ge4 Ge 0.40949 0.84932 0.03557 1.00000
  Ge5 Ge 0.03557 0.40949 0.84932 1.00000
  Ge6 Ge 0.15068 0.96443 0.59051 1.00000
  Ge7 Ge 0.59051 0.15068 0.96443 1.00000
  Ge8 Ge 0.96443 0.59051 0.15068 1.00000
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