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KSm3MgV3O12

Alexandria ALEX

Alex-ID: agm010458767 · 空间群: P1 (#1)

基础信息

化学式
KSm3MgV3O12
Alex-ID
agm010458767
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
238.11
ų
晶胞参数 a
5.4492
Å
晶胞参数 b
5.6178
Å
晶胞参数 c
7.7803
Å
α 角
90.20
°
β 角
90.06
°
γ 角
91.27
°

组成

元素组成(原子分数)
组成信息
化学式
KSm3MgV3O12
K
1.00 · 5.0%
Sm
3.00 · 15.0%
Mg
1.00 · 5.0%
V
3.00 · 15.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0509
eV/atom
形成能
-3.0599
eV/atom
校正后总能量
-164.9188
eV
原始总能量
-151.4453
eV

电子结构

间接带隙
1.2484
eV
直接带隙
1.2631
eV
费米能级态密度
-0.0019
总磁矩
3.0000
μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

Sm2MgVO6 K3SmV2O8 SmVO3 SmVO4 MgO

计算时间

2024-05-14 23:40:10.319912

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: agm010458767).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010458767
data_agm010458767
_cell_length_a     5.44916
_cell_length_b     5.61784
_cell_length_c     7.78027
_cell_angle_alpha  90.20280
_cell_angle_beta   90.05580
_cell_angle_gamma  91.27066
_cell_volume       238.11389
_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 0.50655 0.52698 0.24583 1.00000
  Sm1 Sm 0.98646 0.04745 0.24242 1.00000
  Sm2 Sm 0.48444 0.44277 0.75672 1.00000
  Sm3 Sm 0.00849 0.95331 0.75644 1.00000
  Mg1 Mg 0.99785 0.50297 0.00168 1.00000
  V1 V 0.50630 0.00123 0.49705 1.00000
  V2 V 0.00176 0.50743 0.49766 1.00000
  V3 V 0.50422 0.99470 0.00159 1.00000
  O1 O 0.40604 0.99071 0.25291 1.00000
  O2 O 0.04054 0.46926 0.26847 1.00000
  O3 O 0.58522 0.01775 0.74640 1.00000
  O4 O 0.91139 0.52491 0.73598 1.00000
  O5 O 0.21714 0.20782 0.95359 1.00000
  O6 O 0.29233 0.72063 0.55300 1.00000
  O7 O 0.80942 0.80797 0.46299 1.00000
  O8 O 0.70802 0.26302 0.02276 1.00000
  O9 O 0.80733 0.81021 0.03264 1.00000
  O10 O 0.70937 0.26806 0.47472 1.00000
  O11 O 0.21555 0.21741 0.55421 1.00000
  O12 O 0.30157 0.72542 0.94294 1.00000
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