KSrMgV(SiO3)4

Alexandria ALEX

Alex-ID: agm010500568 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

KSrMgV(SiO3)4

Alex-ID

agm010500568

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

238.96

Å³

晶胞参数 a

6.7935

晶胞参数 b

6.7935

晶胞参数 c

5.3769

α 角

78.96

β 角

78.96

γ 角

86.31

组成

元素组成（原子分数）

组成信息

化学式

KSrMgV(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

0.0229

eV/atom

形成能

-3.1234

eV/atom

校正后总能量

-157.1640

原始总能量

-147.0545

电子结构

间接带隙

2.2567

直接带隙

2.2592

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

KV3Si2O9 Sr2MgSi2O7 SrSiO3 K2Mg5(Si2O5)6 K2Mg(Si2O5)2

计算时间

2024-04-08 03:31:38

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: agm010500568).

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 agm010500568
data_agm010500568
_cell_length_a     6.79346
_cell_length_b     6.79346
_cell_length_c     5.37691
_cell_angle_alpha  78.96357
_cell_angle_beta   78.96357
_cell_angle_gamma  86.31372
_cell_volume       238.95771
_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 0.30733 0.69267 0.50000 1.00000
  Sr1 Sr 0.69401 0.30599 0.00000 1.00000
  Mg1 Mg 0.90383 0.09617 0.50000 1.00000
  V1 V 0.09887 0.90113 0.00000 1.00000
  Si1 Si 0.80540 0.62634 0.45459 1.00000
  Si2 Si 0.37366 0.19460 0.54541 1.00000
  Si3 Si 0.19520 0.37326 0.04169 1.00000
  Si4 Si 0.62674 0.80480 0.95831 1.00000
  O1 O 0.66991 0.63755 0.22061 1.00000
  O2 O 0.36245 0.33009 0.77939 1.00000
  O3 O 0.33245 0.35070 0.27282 1.00000
  O4 O 0.64930 0.66755 0.72718 1.00000
  O5 O 0.88690 0.40014 0.53529 1.00000
  O6 O 0.59986 0.11310 0.46471 1.00000
  O7 O 0.10755 0.59985 0.97754 1.00000
  O8 O 0.40015 0.89245 0.02246 1.00000
  O9 O 0.95663 0.81595 0.36876 1.00000
  O10 O 0.18405 0.04337 0.63124 1.00000
  O11 O 0.03638 0.19072 0.11211 1.00000
  O12 O 0.80928 0.96362 0.88789 1.00000

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