导航

HEAS Data Platform · 材料科学计算数据库

Ba3LaMnS6

Alexandria ALEX

Alex-ID: agm022034481 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Ba3LaMnS6
Alex-ID
agm022034481
元素数
4
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
595.92
ų
晶胞参数 a
8.4208
Å
晶胞参数 b
8.4208
Å
晶胞参数 c
8.4208
Å
α 角
92.07
°
β 角
92.07
°
γ 角
92.07
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3LaMnS6
Ba
6.00 · 27.3%
La
2.00 · 9.1%
Mn
2.00 · 9.1%
S
12.00 · 54.5%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-2.1383
eV/atom
校正后总能量
-136.3022
eV
原始总能量
-128.3407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.0356
总磁矩
8.0000
μB

其他信息

原型 ID

ABC3D6_0_spg2

分解产物

BaMnS3 BaLa2MnS5 BaS

计算时间

2024-11-09 03:40:31.007413

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: agm022034481).

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 agm022034481
data_agm022034481
_cell_length_a     8.42078
_cell_length_b     8.42078
_cell_length_c     8.42078
_cell_angle_alpha  92.06943
_cell_angle_beta   92.06943
_cell_angle_gamma  92.06943
_cell_volume       595.91566
_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
  Ba1 Ba 0.12632 0.37368 0.75000 1.00000
  Ba2 Ba 0.37368 0.75000 0.12632 1.00000
  Ba3 Ba 0.75000 0.12632 0.37368 1.00000
  Ba4 Ba 0.62632 0.25000 0.87368 1.00000
  Ba5 Ba 0.25000 0.87368 0.62632 1.00000
  Ba6 Ba 0.87368 0.62632 0.25000 1.00000
  La1 La 0.25000 0.25000 0.25000 1.00000
  La2 La 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.41856 0.21345 0.54652 1.00000
  S2 S 0.21345 0.54652 0.41856 1.00000
  S3 S 0.54652 0.41856 0.21345 1.00000
  S4 S 0.91856 0.04652 0.71345 1.00000
  S5 S 0.04652 0.71345 0.91856 1.00000
  S6 S 0.71345 0.91856 0.04652 1.00000
  S7 S 0.58144 0.78655 0.45348 1.00000
  S8 S 0.78655 0.45348 0.58144 1.00000
  S9 S 0.45348 0.58144 0.78655 1.00000
  S10 S 0.08144 0.95348 0.28655 1.00000
  S11 S 0.95348 0.28655 0.08144 1.00000
  S12 S 0.28655 0.08144 0.95348 1.00000
获取直接链接