Mg3Co(IO3)8

Alexandria ALEX

Alex-ID: agm020993552 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mg3Co(IO3)8

Alex-ID

agm020993552

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

564.92

Å³

晶胞参数 a

5.4066

晶胞参数 b

10.9050

晶胞参数 c

10.9627

α 角

119.07

β 角

90.05

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Mg3Co(IO3)8

3.00 · 8.3%

1.00 · 2.8%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2882

eV/atom

校正后总能量

-189.6807

原始总能量

-170.9517

电子结构

间接带隙

2.7458

直接带隙

2.7629

费米能级态密度

0.0000

总磁矩

3.0044

μB

其他信息

原型 ID

AB3C8D24_4_spg1

分解产物

Mg3Co(IO3)8

计算时间

2024-12-05 19:56:40

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: agm020993552).

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 agm020993552
data_agm020993552
_cell_length_a     5.40664
_cell_length_b     10.90497
_cell_length_c     10.96271
_cell_angle_alpha  119.07149
_cell_angle_beta   90.05029
_cell_angle_gamma  90.00691
_cell_volume       564.92155
_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 0.64999 0.76196 0.50830 1.00000
  Mg2 Mg 0.15122 0.73853 0.99234 1.00000
  Mg3 Mg 0.64990 0.26168 0.00770 1.00000
  Co1 Co 0.15394 0.23843 0.49151 1.00000
  I1 I 0.22600 0.58538 0.64972 1.00000
  I2 I 0.72764 0.41477 0.35066 1.00000
  I3 I 0.22524 0.08605 0.14972 1.00000
  I4 I 0.72559 0.91465 0.85109 1.00000
  I5 I 0.75746 0.91306 0.31101 1.00000
  I6 I 0.25526 0.08635 0.68749 1.00000
  I7 I 0.25661 0.58662 0.18891 1.00000
  I8 I 0.75838 0.41243 0.81032 1.00000
  O1 O 0.43182 0.12048 0.03669 1.00000
  O2 O 0.93252 0.88002 0.96397 1.00000
  O3 O 0.37677 0.19950 0.31880 1.00000
  O4 O 0.87442 0.80255 0.68185 1.00000
  O5 O 0.37583 0.69798 0.81887 1.00000
  O6 O 0.87670 0.30280 0.18143 1.00000
  O7 O 0.93957 0.77202 0.17172 1.00000
  O8 O 0.43840 0.22696 0.82688 1.00000
  O9 O 0.94246 0.06667 0.33827 1.00000
  O10 O 0.44098 0.93355 0.65990 1.00000
  O11 O 0.36573 0.91814 0.11318 1.00000
  O12 O 0.86536 0.08279 0.88776 1.00000
  O13 O 0.43830 0.72729 0.32878 1.00000
  O14 O 0.94166 0.27057 0.67136 1.00000
  O15 O 0.36162 0.60828 0.04199 1.00000
  O16 O 0.86097 0.39203 0.95852 1.00000
  O17 O 0.44286 0.43368 0.16023 1.00000
  O18 O 0.94346 0.56594 0.83940 1.00000
  O19 O 0.36678 0.41750 0.61534 1.00000
  O20 O 0.86619 0.58321 0.38740 1.00000
  O21 O 0.43290 0.61926 0.53643 1.00000
  O22 O 0.93483 0.38181 0.46568 1.00000
  O23 O 0.86158 0.89234 0.45878 1.00000
  O24 O 0.36068 0.10474 0.53798 1.00000

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