Re2(HgO2)5

Alexandria ALEX

Alex-ID: agm005224166 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Re2(HgO2)5

Alex-ID

agm005224166

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,388.92

Å³

晶胞参数 a

12.2645

晶胞参数 b

9.0243

晶胞参数 c

12.5796

α 角

86.01

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

Re2(HgO2)5

8.00 · 11.8%

20.00 · 29.4%

40.00 · 58.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4213

eV/atom

校正后总能量

-401.7809

原始总能量

-373.6892

电子结构

间接带隙

1.3560

直接带隙

1.3560

费米能级态密度

-0.0031

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C10_6_spg14

分解产物

Re2(HgO2)5

计算时间

2023-05-02 13:34:21.906746

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: agm005224166).

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 agm005224166
data_agm005224166
_cell_length_a     12.26452
_cell_length_b     9.02434
_cell_length_c     12.57956
_cell_angle_alpha  86.01135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1388.92234
_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
  Re1 Re 0.53195 0.70477 0.92654 1.00000
  Re2 Re 0.01191 0.28528 0.92996 1.00000
  Re3 Re 0.48809 0.28528 0.42996 1.00000
  Re4 Re 0.51191 0.71472 0.57004 1.00000
  Re5 Re 0.96805 0.70477 0.42654 1.00000
  Re6 Re 0.46805 0.29523 0.07346 1.00000
  Re7 Re 0.03195 0.29523 0.57346 1.00000
  Re8 Re 0.98809 0.71472 0.07004 1.00000
  Hg1 Hg 0.72276 0.98715 0.39762 1.00000
  Hg2 Hg 0.22240 0.60757 0.76638 1.00000
  Hg3 Hg 0.22276 0.01285 0.10238 1.00000
  Hg4 Hg 0.21213 0.33402 0.26814 1.00000
  Hg5 Hg 0.98590 0.12665 0.24963 1.00000
  Hg6 Hg 0.01410 0.87335 0.75037 1.00000
  Hg7 Hg 0.48590 0.87335 0.25037 1.00000
  Hg8 Hg 0.71213 0.66598 0.23186 1.00000
  Hg9 Hg 0.27724 0.01285 0.60238 1.00000
  Hg10 Hg 0.27760 0.60757 0.26638 1.00000
  Hg11 Hg 0.28787 0.33402 0.76814 1.00000
  Hg12 Hg 0.77724 0.98715 0.89762 1.00000
  Hg13 Hg 0.75695 0.06292 0.09425 1.00000
  Hg14 Hg 0.77760 0.39243 0.23362 1.00000
  Hg15 Hg 0.51410 0.12665 0.74963 1.00000
  Hg16 Hg 0.25695 0.93708 0.40575 1.00000
  Hg17 Hg 0.74305 0.06292 0.59425 1.00000
  Hg18 Hg 0.78787 0.66598 0.73186 1.00000
  Hg19 Hg 0.24305 0.93708 0.90575 1.00000
  Hg20 Hg 0.72240 0.39243 0.73362 1.00000
  O1 O 0.98547 0.10895 0.88308 1.00000
  O2 O 0.34532 0.10834 0.75073 1.00000
  O3 O 0.98559 0.42295 0.82839 1.00000
  O4 O 0.89277 0.27639 0.60694 1.00000
  O5 O 0.92046 0.52455 0.41414 1.00000
  O6 O 0.84532 0.89166 0.74927 1.00000
  O7 O 0.51441 0.42295 0.32839 1.00000
  O8 O 0.57326 0.30905 0.53989 1.00000
  O9 O 0.07326 0.69095 0.96011 1.00000
  O10 O 0.10801 0.17441 0.66197 1.00000
  O11 O 0.31800 0.84367 0.25180 1.00000
  O12 O 0.07954 0.47545 0.58586 1.00000
  O13 O 0.55454 0.75932 0.05590 1.00000
  O14 O 0.81800 0.15633 0.24820 1.00000
  O15 O 0.68200 0.15633 0.74820 1.00000
  O16 O 0.39277 0.72361 0.89306 1.00000
  O17 O 0.15468 0.10834 0.25073 1.00000
  O18 O 0.64937 0.70691 0.53134 1.00000
  O19 O 0.10723 0.72361 0.39306 1.00000
  O20 O 0.92674 0.30905 0.03989 1.00000
  O21 O 0.14937 0.29309 0.96866 1.00000
  O22 O 0.18200 0.84367 0.75180 1.00000
  O23 O 0.05454 0.24068 0.44410 1.00000
  O24 O 0.01453 0.89105 0.11692 1.00000
  O25 O 0.48547 0.89105 0.61692 1.00000
  O26 O 0.85063 0.70691 0.03134 1.00000
  O27 O 0.60801 0.82559 0.83803 1.00000
  O28 O 0.89199 0.82559 0.33803 1.00000
  O29 O 0.51453 0.10895 0.38308 1.00000
  O30 O 0.65468 0.89166 0.24927 1.00000
  O31 O 0.44546 0.24068 0.94410 1.00000
  O32 O 0.42046 0.47545 0.08586 1.00000
  O33 O 0.42674 0.69095 0.46011 1.00000
  O34 O 0.48559 0.57705 0.67161 1.00000
  O35 O 0.57954 0.52455 0.91414 1.00000
  O36 O 0.01441 0.57705 0.17161 1.00000
  O37 O 0.94546 0.75932 0.55590 1.00000
  O38 O 0.35063 0.29309 0.46866 1.00000
  O39 O 0.60723 0.27639 0.10694 1.00000
  O40 O 0.39199 0.17441 0.16197 1.00000

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