Li3Tm3MoO8

Alexandria ALEX

Alex-ID: agm004683097 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Li3Tm3MoO8

Alex-ID

agm004683097

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

187.05

Å³

晶胞参数 a

6.5514

晶胞参数 b

6.6030

晶胞参数 c

6.2054

α 角

121.20

β 角

90.00

γ 角

119.74

组成

元素组成（原子分数）

组成信息

化学式

Li3Tm3MoO8

3.00 · 20.0%

1.00 · 6.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0933

eV/atom

形成能

-3.0488

eV/atom

校正后总能量

-115.3844

原始总能量

-106.2351

电子结构

间接带隙

1.6066

直接带隙

1.7113

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

Li3MoO4 LiTmO2 Tm2O3 Mo

计算时间

2022-07-02 19:26:13.419159

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: agm004683097).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004683097
data_agm004683097
_cell_length_a     6.55144
_cell_length_b     6.60299
_cell_length_c     6.20539
_cell_angle_alpha  121.19950
_cell_angle_beta   90.00000
_cell_angle_gamma  119.74208
_cell_volume       187.05159
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25980 0.51961 0.27050 1.00000
  O2 O 0.74020 0.48039 0.72950 1.00000
  O3 O 0.76723 0.53446 0.27262 1.00000
  O4 O 0.23277 0.46554 0.72738 1.00000
  O5 O 0.77449 0.00961 0.27806 1.00000
  O6 O 0.22551 0.99039 0.72194 1.00000
  O7 O 0.23512 0.00961 0.27806 1.00000
  O8 O 0.76488 0.99039 0.72194 1.00000

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