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Tm5Mg4Au

Alexandria ALEX

Alex-ID: agm003646089 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tm5Mg4Au
Alex-ID
agm003646089
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
254.11
ų
晶胞参数 a
3.6997
Å
晶胞参数 b
3.6997
Å
晶胞参数 c
18.5650
Å
α 角
90.00
°
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
Tm5Mg4Au
Tm
5.00 · 50.0%
Mg
4.00 · 40.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
-0.2254
eV/atom
校正后总能量
-34.2669
eV
原始总能量
-34.2669
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.9638
总磁矩
-0.0014
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

TmMgAu Tm3Mg2 TmMg

计算时间

2022-04-06 20:38:19.712045

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: agm003646089).

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 agm003646089
data_agm003646089
_cell_length_a     3.69969
_cell_length_b     3.69969
_cell_length_c     18.56504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.11300
_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 0.50000 0.50000 0.08993 1.00000
  Tm2 Tm 0.50000 0.50000 0.29382 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.70618 1.00000
  Tm5 Tm 0.50000 0.50000 0.91007 1.00000
  Mg1 Mg 0.00000 0.00000 0.19423 1.00000
  Mg2 Mg 0.00000 0.00000 0.39705 1.00000
  Mg3 Mg 0.00000 0.00000 0.60295 1.00000
  Mg4 Mg 0.00000 0.00000 0.80577 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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