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TmMn6GaGe5

Alexandria ALEX

Alex-ID: agm005244463 · 空间群: P6mm (#183)

Alexandria Database API

基础信息

化学式
TmMn6GaGe5
Alex-ID
agm005244463
元素数
4
位点数
13
空间群
P6mm (#183)
晶系
hexagonal
体积
187.53
ų
晶胞参数 a
5.1557
Å
晶胞参数 b
5.1557
Å
晶胞参数 c
8.1464
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
TmMn6GaGe5
Tm
1.00 · 7.7%
Mn
6.00 · 46.2%
Ga
1.00 · 7.7%
Ge
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-0.2948
eV/atom
校正后总能量
-89.4371
eV
原始总能量
-89.4371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0358
eV
费米能级态密度
8.0793
总磁矩
11.3679
μB

其他信息

原型 ID

ABC5D6_8_spg187

分解产物

Tm2Mn12GaGe11 MnGa Tm4MnGa12 Mn

计算时间

2023-05-06 13:37:54.921975

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: agm005244463).

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 agm005244463
data_agm005244463
_cell_length_a     5.15572
_cell_length_b     5.15572
_cell_length_c     8.14639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.53179
_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 0.00000 0.00000 0.99529 1.00000
  Mn1 Mn 0.00000 0.50000 0.25031 1.00000
  Mn2 Mn 0.50000 0.00000 0.25031 1.00000
  Mn3 Mn 0.50000 0.50000 0.25031 1.00000
  Mn4 Mn 0.00000 0.50000 0.75218 1.00000
  Mn5 Mn 0.50000 0.00000 0.75218 1.00000
  Mn6 Mn 0.50000 0.50000 0.75218 1.00000
  Ga1 Ga 0.00000 0.00000 0.65319 1.00000
  Ge1 Ge 0.33333 0.66667 0.00016 1.00000
  Ge2 Ge 0.66667 0.33333 0.00016 1.00000
  Ge3 Ge 0.33333 0.66667 0.50320 1.00000
  Ge4 Ge 0.66667 0.33333 0.50320 1.00000
  Ge5 Ge 0.00000 0.00000 0.33746 1.00000
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