Ba3UMnS6

Alexandria ALEX

Alex-ID: agm003229280 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Ba3UMnS6

Alex-ID

agm003229280

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

584.61

Å³

晶胞参数 a

8.3747

晶胞参数 b

8.3747

晶胞参数 c

8.3747

α 角

93.14

β 角

93.14

γ 角

93.14

组成

元素组成（原子分数）

组成信息

化学式

Ba3UMnS6

6.00 · 27.3%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0112

eV/atom

形成能

-2.0239

eV/atom

校正后总能量

-146.5064

原始总能量

-138.5449

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.2247

总磁矩

14.0938

μB

其他信息

原型 ID

ABC3D6_0_spg2

分解产物

Ba5(US4)3 Ba2MnS3 Mn

计算时间

2021-12-10 15:36:57.844858

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: agm003229280).

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 agm003229280
data_agm003229280
_cell_length_a     8.37468
_cell_length_b     8.37468
_cell_length_c     8.37468
_cell_angle_alpha  93.14453
_cell_angle_beta   93.14453
_cell_angle_gamma  93.14453
_cell_volume       584.60572
_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 0.12856 0.37145 0.75001 1.00000
  Ba2 Ba 0.37145 0.75001 0.12856 1.00000
  Ba3 Ba 0.75001 0.12856 0.37145 1.00000
  Ba4 Ba 0.62856 0.25000 0.87145 1.00000
  Ba5 Ba 0.25000 0.87145 0.62856 1.00000
  Ba6 Ba 0.87145 0.62856 0.25000 1.00000
  U1 U 0.25001 0.25001 0.25001 1.00000
  U2 U 0.75001 0.75001 0.75001 1.00000
  Mn1 Mn 0.50002 0.50002 0.50002 1.00000
  Mn2 Mn 0.00002 0.00002 0.00002 1.00000
  S1 S 0.40791 0.20500 0.53673 1.00000
  S2 S 0.20500 0.53673 0.40791 1.00000
  S3 S 0.53673 0.40791 0.20500 1.00000
  S4 S 0.90791 0.03673 0.70500 1.00000
  S5 S 0.03673 0.70500 0.90791 1.00000
  S6 S 0.70500 0.90791 0.03673 1.00000
  S7 S 0.59211 0.79499 0.46325 1.00000
  S8 S 0.79499 0.46325 0.59211 1.00000
  S9 S 0.46325 0.59211 0.79499 1.00000
  S10 S 0.09211 0.96325 0.29499 1.00000
  S11 S 0.96325 0.29499 0.09211 1.00000
  S12 S 0.29499 0.09211 0.96325 1.00000

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