MnCuH8(OF)4

Alexandria ALEX

Alex-ID: agm006325700 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnCuH8(OF)4

Alex-ID

agm006325700

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

401.01

Å³

晶胞参数 a

7.1384

晶胞参数 b

8.7698

晶胞参数 c

6.4591

α 角

90.16

β 角

89.38

γ 角

97.34

组成

元素组成（原子分数）

组成信息

化学式

MnCuH8(OF)4

2.00 · 5.6%

16.00 · 44.4%

8.00 · 22.2%

能量与稳定性

凸包上方能量

0.0455

eV/atom

形成能

-1.6926

eV/atom

校正后总能量

-190.4576

原始总能量

-181.4776

电子结构

间接带隙

0.0232

直接带隙

0.0373

费米能级态密度

7.7894

总磁矩

10.7043

μB

其他信息

原型 ID

ABC4D4E8_15_spg2

分解产物

H3OF MnF2 CuO H2O

计算时间

2025-02-17 05:44:05.864275

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: agm006325700).

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 agm006325700
data_agm006325700
_cell_length_a     7.13836
_cell_length_b     8.76980
_cell_length_c     6.45911
_cell_angle_alpha  90.16011
_cell_angle_beta   89.37962
_cell_angle_gamma  97.34106
_cell_volume       401.01462
_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 0.49367 0.25909 0.24795 1.00000
  Mn2 Mn 0.50633 0.74091 0.75205 1.00000
  Cu1 Cu 0.01798 0.99794 0.24882 1.00000
  Cu2 Cu 0.98202 0.00206 0.75118 1.00000
  H1 H 0.35922 0.95476 0.37153 1.00000
  H2 H 0.63576 0.04745 0.87136 1.00000
  H3 H 0.64078 0.04524 0.62847 1.00000
  H4 H 0.36424 0.95255 0.12864 1.00000
  H5 H 0.66585 0.54082 0.37332 1.00000
  H6 H 0.32484 0.45918 0.87056 1.00000
  H7 H 0.33415 0.45918 0.62668 1.00000
  H8 H 0.67516 0.54082 0.12944 1.00000
  H9 H 0.12497 0.81295 0.51681 1.00000
  H10 H 0.87575 0.19100 0.01643 1.00000
  H11 H 0.87503 0.18705 0.48319 1.00000
  H12 H 0.12425 0.80900 0.98357 1.00000
  H13 H 0.87761 0.76776 0.51175 1.00000
  H14 H 0.12323 0.23422 0.01158 1.00000
  H15 H 0.12239 0.23224 0.48825 1.00000
  H16 H 0.87677 0.76578 0.98842 1.00000
  O1 O 0.34332 0.02352 0.24800 1.00000
  O2 O 0.65668 0.97648 0.75200 1.00000
  O3 O 0.66478 0.47013 0.25166 1.00000
  O4 O 0.33522 0.52987 0.74834 1.00000
  O5 O 0.99398 0.85164 0.50393 1.00000
  O6 O 0.00203 0.14868 0.00440 1.00000
  O7 O 0.00602 0.14836 0.49607 1.00000
  O8 O 0.99797 0.85132 0.99560 1.00000
  F1 F 0.30739 0.31877 0.46814 1.00000
  F2 F 0.70834 0.67925 0.97011 1.00000
  F3 F 0.69261 0.68123 0.53186 1.00000
  F4 F 0.29166 0.32075 0.02989 1.00000
  F5 F 0.67166 0.17739 0.47277 1.00000
  F6 F 0.33838 0.81203 0.98027 1.00000
  F7 F 0.32834 0.82261 0.52723 1.00000
  F8 F 0.66162 0.18797 0.01973 1.00000

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