KMg2FeCoSi3(HO6)2

Alexandria ALEX

Alex-ID: agm006252900 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KMg2FeCoSi3(HO6)2

Alex-ID

agm006252900

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

267.62

Å³

晶胞参数 a

5.3800

晶胞参数 b

5.3819

晶胞参数 c

10.8290

α 角

85.34

β 角

100.01

γ 角

119.92

组成

元素组成（原子分数）

组成信息

化学式

KMg2FeCoSi3(HO6)2

1.00 · 4.5%

2.00 · 9.1%

1.00 · 4.5%

3.00 · 13.6%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-2.6117

eV/atom

校正后总能量

-159.5823

原始总能量

-146.5479

电子结构

间接带隙

2.7382

直接带隙

2.7624

费米能级态密度

0.0000

总磁矩

8.0596

μB

其他信息

原型 ID

ABCD2E2F3G12_0_spg1

分解产物

Mg3Si2H4O9 KFeSi3O8 MgCoSiO4 KFeSiO4 H2O

计算时间

2024-12-21 13:37:56

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: agm006252900).

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 agm006252900
data_agm006252900
_cell_length_a     5.38003
_cell_length_b     5.38191
_cell_length_c     10.82903
_cell_angle_alpha  85.34259
_cell_angle_beta   100.01245
_cell_angle_gamma  119.91888
_cell_volume       267.62204
_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
  K1 K 0.50422 0.00343 0.98263 1.00000
  Mg1 Mg 0.33648 0.66509 0.50507 1.00000
  Mg2 Mg 0.66940 0.33672 0.50367 1.00000
  Fe1 Fe 0.09437 0.33328 0.76772 1.00000
  Co1 Co 0.99586 0.00072 0.50346 1.00000
  Si1 Si 0.76086 0.66622 0.76942 1.00000
  Si2 Si 0.90922 0.66700 0.23887 1.00000
  Si3 Si 0.24605 0.33567 0.23917 1.00000
  H1 H 0.37903 0.00248 0.68352 1.00000
  H2 H 0.60700 0.98337 0.31070 1.00000
  O1 O 0.36199 0.00187 0.59263 1.00000
  O2 O 0.62324 0.99236 0.40081 1.00000
  O3 O 0.03337 0.33975 0.59307 1.00000
  O4 O 0.70063 0.66142 0.61282 1.00000
  O5 O 0.95709 0.66318 0.38976 1.00000
  O6 O 0.30814 0.34418 0.39004 1.00000
  O7 O 0.04522 0.97074 0.82286 1.00000
  O8 O 0.05386 0.00075 0.18296 1.00000
  O9 O 0.82185 0.40428 0.82443 1.00000
  O10 O 0.47750 0.62642 0.82504 1.00000
  O11 O 0.05853 0.50177 0.18198 1.00000
  O12 O 0.55608 0.49934 0.17937 1.00000

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