Mn2Hg(P2O7)2

Alexandria ALEX

Alex-ID: agm020021846 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn2Hg(P2O7)2

Alex-ID

agm020021846

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

270.32

Å³

晶胞参数 a

4.9749

晶胞参数 b

6.9400

晶胞参数 c

8.2025

α 角

90.73

β 角

96.93

γ 角

105.71

组成

元素组成（原子分数）

组成信息

化学式

Mn2Hg(P2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3613

eV/atom

校正后总能量

-159.3411

原始总能量

-146.1473

电子结构

间接带隙

1.2438

直接带隙

1.2945

费米能级态密度

-0.0039

总磁矩

7.9947

μB

其他信息

原型 ID

AB2C4D14_27_spg1

分解产物

Mn2Hg(P2O7)2

计算时间

2024-11-02 08:09:37.579697

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: agm020021846).

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 agm020021846
data_agm020021846
_cell_length_a     4.97486
_cell_length_b     6.93997
_cell_length_c     8.20254
_cell_angle_alpha  90.73169
_cell_angle_beta   96.92877
_cell_angle_gamma  105.71268
_cell_volume       270.31608
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.02226 0.63674 0.25485 1.00000
  P2 P 0.97774 0.36326 0.74515 1.00000
  P3 P 0.60805 0.23917 0.20583 1.00000
  P4 P 0.39195 0.76083 0.79417 1.00000
  O1 O 0.77656 0.46316 0.15625 1.00000
  O2 O 0.22344 0.53684 0.84375 1.00000
  O3 O 0.53166 0.26144 0.38274 1.00000
  O4 O 0.46834 0.73856 0.61726 1.00000
  O5 O 0.26630 0.55066 0.31054 1.00000
  O6 O 0.73370 0.44934 0.68946 1.00000
  O7 O 0.88511 0.69945 0.40281 1.00000
  O8 O 0.19774 0.89682 0.79114 1.00000
  O9 O 0.80226 0.10318 0.20886 1.00000
  O10 O 0.88629 0.19263 0.85678 1.00000
  O11 O 0.11371 0.80737 0.14322 1.00000
  O12 O 0.64416 0.80820 0.92743 1.00000
  O13 O 0.35584 0.19180 0.07257 1.00000
  O14 O 0.11489 0.30055 0.59719 1.00000

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