MgH24(ClO6)2

Alexandria ALEX

Alex-ID: agm005282335 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MgH24(ClO6)2

Alex-ID

agm005282335

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

818.87

Å³

晶胞参数 a

7.3264

晶胞参数 b

14.3027

晶胞参数 c

8.7897

α 角

90.00

β 角

117.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MgH24(ClO6)2

2.00 · 2.6%

48.00 · 61.5%

4.00 · 5.1%

24.00 · 30.8%

能量与稳定性

凸包上方能量

0.0008

eV/atom

形成能

-1.4598

eV/atom

校正后总能量

-396.5714

原始总能量

-379.7164

电子结构

间接带隙

5.3144

直接带隙

5.3440

费米能级态密度

0.0000

总磁矩

0.4348

μB

其他信息

原型 ID

AB2C12D24_1_spg14

分解产物

MgH16(ClO4)2 H2O

计算时间

2024-10-04 21:17:51

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: agm005282335).

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 agm005282335
data_agm005282335
_cell_length_a     7.32636
_cell_length_b     14.30273
_cell_length_c     8.78972
_cell_angle_alpha  90.00000
_cell_angle_beta   117.24468
_cell_angle_gamma  90.00000
_cell_volume       818.86691
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.10533 0.45960 0.75111 1.00000
  H2 H 0.10533 0.04040 0.25111 1.00000
  H3 H 0.89467 0.54040 0.24889 1.00000
  H4 H 0.89467 0.95960 0.74889 1.00000
  H5 H 0.74199 0.29665 0.51644 1.00000
  H6 H 0.74199 0.20335 0.01644 1.00000
  H7 H 0.25801 0.70335 0.48356 1.00000
  H8 H 0.25801 0.79665 0.98356 1.00000
  H9 H 0.51996 0.33406 0.48082 1.00000
  H10 H 0.51996 0.16594 0.98082 1.00000
  H11 H 0.48004 0.66594 0.51918 1.00000
  H12 H 0.48004 0.83406 0.01918 1.00000
  H13 H 0.23260 0.56044 0.39767 1.00000
  H14 H 0.23260 0.93956 0.89767 1.00000
  H15 H 0.76740 0.43956 0.60233 1.00000
  H16 H 0.76740 0.06044 0.10233 1.00000
  H17 H 0.02719 0.23887 0.54592 1.00000
  H18 H 0.02719 0.26113 0.04592 1.00000
  H19 H 0.97281 0.76113 0.45408 1.00000
  H20 H 0.97281 0.73887 0.95408 1.00000
  H21 H 0.78832 0.38593 0.98153 1.00000
  H22 H 0.78832 0.11407 0.48153 1.00000
  H23 H 0.21168 0.61407 0.01847 1.00000
  H24 H 0.21168 0.88593 0.51847 1.00000
  H25 H 0.41438 0.32565 0.07420 1.00000
  H26 H 0.41438 0.17435 0.57420 1.00000
  H27 H 0.58562 0.67435 0.92580 1.00000
  H28 H 0.58562 0.82565 0.42580 1.00000
  H29 H 0.17704 0.45215 0.36005 1.00000
  H30 H 0.17704 0.04785 0.86005 1.00000
  H31 H 0.82296 0.54785 0.63995 1.00000
  H32 H 0.82296 0.95215 0.13995 1.00000
  H33 H 0.25745 0.40517 0.69610 1.00000
  H34 H 0.25745 0.09483 0.19610 1.00000
  H35 H 0.74255 0.59483 0.30390 1.00000
  H36 H 0.74255 0.90517 0.80390 1.00000
  H37 H 0.75915 0.46589 0.84567 1.00000
  H38 H 0.75915 0.03411 0.34567 1.00000
  H39 H 0.24085 0.53411 0.15433 1.00000
  H40 H 0.24085 0.96589 0.65433 1.00000
  H41 H 0.00932 0.20671 0.70930 1.00000
  H42 H 0.00932 0.29329 0.20930 1.00000
  H43 H 0.99068 0.79329 0.29070 1.00000
  H44 H 0.99068 0.70671 0.79070 1.00000
  H45 H 0.56776 0.36730 0.25551 1.00000
  H46 H 0.56776 0.13270 0.75551 1.00000
  H47 H 0.43224 0.63270 0.74449 1.00000
  H48 H 0.43224 0.86730 0.24449 1.00000
  Cl1 Cl 0.22833 0.31153 0.47649 1.00000
  Cl2 Cl 0.22833 0.18847 0.97649 1.00000
  Cl3 Cl 0.77167 0.68847 0.52351 1.00000
  Cl4 Cl 0.77167 0.81153 0.02351 1.00000
  O1 O 0.14780 0.51445 0.30579 1.00000
  O2 O 0.14780 0.98555 0.80579 1.00000
  O3 O 0.85220 0.48555 0.69421 1.00000
  O4 O 0.85220 0.01445 0.19421 1.00000
  O5 O 0.92771 0.21446 0.58381 1.00000
  O6 O 0.92771 0.28554 0.08381 1.00000
  O7 O 0.07229 0.78554 0.41619 1.00000
  O8 O 0.07229 0.71446 0.91619 1.00000
  O9 O 0.51655 0.37497 0.12979 1.00000
  O10 O 0.51655 0.12503 0.62979 1.00000
  O11 O 0.48345 0.62503 0.87021 1.00000
  O12 O 0.48345 0.87497 0.37021 1.00000
  O13 O 0.64484 0.35084 0.47035 1.00000
  O14 O 0.64484 0.14916 0.97035 1.00000
  O15 O 0.35516 0.64916 0.52965 1.00000
  O16 O 0.35516 0.85084 0.02965 1.00000
  O17 O 0.25233 0.44551 0.78443 1.00000
  O18 O 0.25233 0.05449 0.28443 1.00000
  O19 O 0.74767 0.55449 0.21557 1.00000
  O20 O 0.74767 0.94551 0.71557 1.00000
  O21 O 0.70458 0.44146 0.92259 1.00000
  O22 O 0.70458 0.05854 0.42259 1.00000
  O23 O 0.29542 0.55854 0.07741 1.00000
  O24 O 0.29542 0.94146 0.57741 1.00000

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