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Tm6Mg2O

Alexandria ALEX

Alex-ID: agm005776796 · 空间群: C2/m (#12)

基础信息

化学式
Tm6Mg2O
Alex-ID
agm005776796
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
448.05
ų
晶胞参数 a
6.8196
Å
晶胞参数 b
6.8481
Å
晶胞参数 c
9.5940
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm6Mg2O
Tm
12.00 · 66.7%
Mg
4.00 · 22.2%
O
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0980
eV/atom
形成能
-0.6973
eV/atom
校正后总能量
-82.5042
eV
原始总能量
-81.0996
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0225
eV
费米能级态密度
14.9966
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Tm2Mg Tm2O3 Tm

计算时间

2023-07-09 03:58:57.538009

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: agm005776796).

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 agm005776796
data_agm005776796
_cell_length_a     6.81963
_cell_length_b     6.84807
_cell_length_c     9.59401
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98712
_cell_angle_gamma  90.00000
_cell_volume       448.05252
_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 0.96373 1.00000 0.25272 1.00000
  Tm2 Tm 0.75269 0.75297 0.51809 1.00000
  Tm3 Tm 0.74686 0.74744 0.98182 1.00000
  Tm4 Tm 0.75314 0.24744 0.51818 1.00000
  Tm5 Tm 0.74731 0.25297 0.98191 1.00000
  Tm6 Tm 0.53627 0.50000 0.24728 1.00000
  Tm7 Tm 0.03627 0.00000 0.74728 1.00000
  Tm8 Tm 0.24731 0.24703 0.48191 1.00000
  Tm9 Tm 0.25314 0.25256 0.01818 1.00000
  Tm10 Tm 0.24686 0.75256 0.48182 1.00000
  Tm11 Tm 0.25269 0.74703 0.01809 1.00000
  Tm12 Tm 0.46373 0.50000 0.75272 1.00000
  Mg1 Mg 0.99988 0.50019 0.74987 1.00000
  Mg2 Mg 0.50012 0.00019 0.75013 1.00000
  Mg3 Mg 0.49988 0.99981 0.24987 1.00000
  Mg4 Mg 0.00012 0.49981 0.25013 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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