MnRe2(H2O3)4

Alexandria ALEX

Alex-ID: agm006709102 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnRe2(H2O3)4

Alex-ID

agm006709102

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

306.41

Å³

晶胞参数 a

7.0069

晶胞参数 b

7.2533

晶胞参数 c

7.5992

α 角

61.50

β 角

67.71

γ 角

68.94

组成

元素组成（原子分数）

组成信息

化学式

MnRe2(H2O3)4

1.00 · 4.3%

2.00 · 8.7%

8.00 · 34.8%

12.00 · 52.2%

能量与稳定性

凸包上方能量

0.0131

eV/atom

形成能

-1.7653

eV/atom

校正后总能量

-160.0848

原始总能量

-149.9765

电子结构

间接带隙

2.8048

直接带隙

2.8174

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C8D12_1_spg2

分解产物

Mn(ReO4)2 H2O

计算时间

2024-04-13 17:51:36

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: agm006709102).

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 agm006709102
data_agm006709102
_cell_length_a     7.00694
_cell_length_b     7.25328
_cell_length_c     7.59921
_cell_angle_alpha  61.50360
_cell_angle_beta   67.70555
_cell_angle_gamma  68.93996
_cell_volume       306.40531
_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 0.00000 0.00000 1.00000
  Re1 Re 0.08558 0.32826 0.29540 1.00000
  Re2 Re 0.91442 0.67174 0.70460 1.00000
  H1 H 0.37198 0.67800 0.37554 1.00000
  H2 H 0.73563 0.96031 0.25890 1.00000
  H3 H 0.39721 0.43370 0.72015 1.00000
  H4 H 0.74952 0.18468 0.06215 1.00000
  H5 H 0.25048 0.81532 0.93785 1.00000
  H6 H 0.60279 0.56630 0.27985 1.00000
  H7 H 0.26437 0.03969 0.74110 1.00000
  H8 H 0.62802 0.32200 0.62446 1.00000
  O1 O 0.20413 0.12810 0.19398 1.00000
  O2 O 0.14252 0.57305 0.10261 1.00000
  O3 O 0.18164 0.25681 0.50564 1.00000
  O4 O 0.19091 0.64880 0.62070 1.00000
  O5 O 0.67576 0.06513 0.14049 1.00000
  O6 O 0.48058 0.68575 0.24440 1.00000
  O7 O 0.51942 0.31425 0.75560 1.00000
  O8 O 0.32424 0.93487 0.85951 1.00000
  O9 O 0.80909 0.35120 0.37930 1.00000
  O10 O 0.81836 0.74319 0.49436 1.00000
  O11 O 0.85748 0.42695 0.89739 1.00000
  O12 O 0.79587 0.87190 0.80602 1.00000

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