KBaMgFe(SiO3)4

Alexandria ALEX

Alex-ID: agm010479293 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

KBaMgFe(SiO3)4

Alex-ID

agm010479293

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

246.00

Å³

晶胞参数 a

6.8615

晶胞参数 b

6.8615

晶胞参数 c

5.4068

α 角

79.50

β 角

79.50

γ 角

86.58

组成

元素组成（原子分数）

组成信息

化学式

KBaMgFe(SiO3)4

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0551

eV/atom

形成能

-3.0097

eV/atom

校正后总能量

-154.4669

原始总能量

-143.3064

电子结构

间接带隙

2.5620

直接带隙

2.6063

费米能级态密度

0.0000

总磁矩

4.9521

μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

KFeSi3O8 BaMg2Si2O7 Ba2MgSi2O7 KFeSiO4

计算时间

2024-04-08 03:29:12

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: agm010479293).

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 agm010479293
data_agm010479293
_cell_length_a     6.86145
_cell_length_b     6.86145
_cell_length_c     5.40675
_cell_angle_alpha  79.49907
_cell_angle_beta   79.49907
_cell_angle_gamma  86.58380
_cell_volume       246.00086
_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 0.69276 0.30724 0.50000 1.00000
  Ba1 Ba 0.30577 0.69423 0.00000 1.00000
  Mg1 Mg 0.09214 0.90786 0.50000 1.00000
  Fe1 Fe 0.89465 0.10535 0.00000 1.00000
  Si1 Si 0.63234 0.80623 0.44261 1.00000
  Si2 Si 0.19377 0.36766 0.55739 1.00000
  Si3 Si 0.37071 0.19207 0.05283 1.00000
  Si4 Si 0.80793 0.62929 0.94717 1.00000
  O1 O 0.40673 0.88567 0.50901 1.00000
  O2 O 0.11433 0.59327 0.49099 1.00000
  O3 O 0.59671 0.10714 0.98544 1.00000
  O4 O 0.89286 0.40329 0.01456 1.00000
  O5 O 0.81740 0.95864 0.36352 1.00000
  O6 O 0.04136 0.18260 0.63648 1.00000
  O7 O 0.18086 0.04571 0.12022 1.00000
  O8 O 0.95429 0.81914 0.87978 1.00000
  O9 O 0.64953 0.66638 0.21403 1.00000
  O10 O 0.33362 0.35047 0.78597 1.00000
  O11 O 0.34831 0.32603 0.28650 1.00000
  O12 O 0.67397 0.65169 0.71350 1.00000

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