PaHgMoO6

Alexandria ALEX

Alex-ID: agm005069705 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

PaHgMoO6

Alex-ID

agm005069705

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

333.46

Å³

晶胞参数 a

8.1438

晶胞参数 b

7.3885

晶胞参数 c

7.8064

α 角

118.24

β 角

121.44

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PaHgMoO6

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.1581

eV/atom

形成能

-2.4018

eV/atom

校正后总能量

-144.1117

原始总能量

-128.6222

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.3153

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD6_210_spg74

分解产物

PaMoO5 HgMoO4 Hg2MoO4 Pa2O5

计算时间

2022-08-09 16:17:32.436541

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: agm005069705).

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

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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 agm005069705
data_agm005069705
_cell_length_a     8.14379
_cell_length_b     7.38854
_cell_length_c     7.80640
_cell_angle_alpha  118.24458
_cell_angle_beta   121.44032
_cell_angle_gamma  90.00000
_cell_volume       333.45610
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.95690 0.70690 0.91380 1.00000
  Hg2 Hg 0.04310 0.29310 0.08620 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  O1 O 0.45042 0.70042 0.90084 1.00000
  O2 O 0.83158 0.08158 0.66315 1.00000
  O3 O 0.78663 0.06147 0.23482 1.00000
  O4 O 0.44819 0.67335 0.23482 1.00000
  O5 O 0.44819 0.06147 0.23482 1.00000
  O6 O 0.78663 0.67335 0.23482 1.00000
  O7 O 0.54958 0.29958 0.09916 1.00000
  O8 O 0.16842 0.91842 0.33685 1.00000
  O9 O 0.21337 0.93853 0.76518 1.00000
  O10 O 0.55181 0.32665 0.76518 1.00000
  O11 O 0.55181 0.93853 0.76518 1.00000
  O12 O 0.21337 0.32665 0.76518 1.00000

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