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TmMoO4

Alexandria ALEX

Alex-ID: agm005756352 · 空间群: Cmcm (#63)

基础信息

化学式
TmMoO4
Alex-ID
agm005756352
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
173.22
ų
晶胞参数 a
4.0834
Å
晶胞参数 b
6.2421
Å
晶胞参数 c
7.1980
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.24
°

组成

元素组成(原子分数)
组成信息
化学式
TmMoO4
Tm
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1116
eV/atom
形成能
-2.8765
eV/atom
校正后总能量
-104.7891
eV
原始总能量
-92.1088
eV

电子结构

间接带隙
1.0118
eV
直接带隙
1.3622
eV
费米能级态密度
-0.0087
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_1132_spg11

分解产物

Tm2(MoO4)3 Tm6MoO12 MoO2

计算时间

2023-07-30 22:30:13.482503

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: agm005756352).

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 agm005756352
data_agm005756352
_cell_length_a     4.08339
_cell_length_b     6.24206
_cell_length_c     7.19804
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  109.24153
_cell_volume       173.21992
_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 0.56356 0.62736 0.25000 1.00000
  Tm2 Tm 0.43644 0.37264 0.75000 1.00000
  Mo1 Mo 0.29092 0.07746 0.25000 1.00000
  Mo2 Mo 0.70907 0.92254 0.75000 1.00000
  O1 O 0.12449 0.74861 0.25000 1.00000
  O2 O 0.87551 0.25139 0.75000 1.00000
  O3 O 0.76353 0.02445 0.25000 1.00000
  O4 O 0.23647 0.97555 0.75000 1.00000
  O5 O 0.59836 0.70071 0.93408 1.00000
  O6 O 0.40164 0.29929 0.43408 1.00000
  O7 O 0.59836 0.70071 0.56592 1.00000
  O8 O 0.40164 0.29929 0.06592 1.00000
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