PmGeMoO6

Alexandria ALEX

Alex-ID: agm005100448 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式

PmGeMoO6

Alex-ID

agm005100448

元素数

位点数

空间群

P4_2nm (#102)

晶系

tetragonal

体积

226.21

Å³

晶胞参数 a

4.8452

晶胞参数 b

4.8452

晶胞参数 c

9.6361

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

PmGeMoO6

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.1707

eV/atom

形成能

-2.4883

eV/atom

校正后总能量

-144.6868

原始总能量

-129.1973

电子结构

间接带隙

2.0927

直接带隙

2.1120

费米能级态密度

0.0000

总磁矩

1.9841

μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

Pm2Ge2O7 Pm2(MoO4)3 GeO2 MoO2

计算时间

2022-08-09 10:55:55.570515

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: agm005100448).

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 agm005100448
data_agm005100448
_cell_length_a     4.84516
_cell_length_b     4.84516
_cell_length_c     9.63611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.21339
_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
  Pm1 Pm 0.50000 0.50000 0.17028 1.00000
  Pm2 Pm 0.00000 0.00000 0.67028 1.00000
  Ge1 Ge 0.50000 0.50000 0.83086 1.00000
  Ge2 Ge 0.00000 0.00000 0.33086 1.00000
  Mo1 Mo 0.50000 0.50000 0.50347 1.00000
  Mo2 Mo 0.00000 0.00000 0.00347 1.00000
  O1 O 0.21919 0.78081 0.47697 1.00000
  O2 O 0.78081 0.21919 0.47697 1.00000
  O3 O 0.28081 0.28081 0.97697 1.00000
  O4 O 0.71919 0.71919 0.97697 1.00000
  O5 O 0.17170 0.82830 0.17104 1.00000
  O6 O 0.82830 0.17170 0.17104 1.00000
  O7 O 0.32830 0.32830 0.67104 1.00000
  O8 O 0.67170 0.67170 0.67104 1.00000
  O9 O 0.77492 0.22508 0.84969 1.00000
  O10 O 0.22508 0.77492 0.84969 1.00000
  O11 O 0.72508 0.72508 0.34969 1.00000
  O12 O 0.27492 0.27492 0.34969 1.00000

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