Ba3TbMnS6

Alexandria ALEX

Alex-ID: agm021776216 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ba3TbMnS6

Alex-ID

agm021776216

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

579.46

Å³

晶胞参数 a

8.2520

晶胞参数 b

8.5486

晶胞参数 c

8.2531

α 角

92.61

β 角

94.02

γ 角

92.63

组成

元素组成（原子分数）

组成信息

化学式

Ba3TbMnS6

6.00 · 27.3%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1332

eV/atom

校正后总能量

-135.6009

原始总能量

-127.6394

电子结构

间接带隙

0.1580

直接带隙

0.2571

费米能级态密度

3.7993

总磁矩

8.0001

μB

其他信息

原型 ID

ABC3D6_0_spg2

分解产物

Ba3TbMnS6

计算时间

2025-02-26 05:13:07

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: agm021776216).

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 agm021776216
data_agm021776216
_cell_length_a     8.25196
_cell_length_b     8.54858
_cell_length_c     8.25311
_cell_angle_alpha  92.61250
_cell_angle_beta   94.01684
_cell_angle_gamma  92.62728
_cell_volume       579.45840
_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 0.12757 0.37179 0.75526 1.00000
  Ba2 Ba 0.37308 0.74982 0.12680 1.00000
  Ba3 Ba 0.74491 0.12827 0.37253 1.00000
  Ba4 Ba 0.62692 0.25018 0.87320 1.00000
  Ba5 Ba 0.25509 0.87173 0.62747 1.00000
  Ba6 Ba 0.87243 0.62821 0.24474 1.00000
  Tb1 Tb 0.24431 0.24982 0.25589 1.00000
  Tb2 Tb 0.75569 0.75018 0.74411 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.40311 0.19984 0.54577 1.00000
  S2 S 0.21939 0.54115 0.41855 1.00000
  S3 S 0.53176 0.41488 0.21599 1.00000
  S4 S 0.91860 0.04145 0.71938 1.00000
  S5 S 0.04544 0.69986 0.90300 1.00000
  S6 S 0.71596 0.91518 0.03165 1.00000
  S7 S 0.59689 0.80016 0.45423 1.00000
  S8 S 0.78061 0.45885 0.58145 1.00000
  S9 S 0.46824 0.58512 0.78401 1.00000
  S10 S 0.08140 0.95855 0.28062 1.00000
  S11 S 0.95456 0.30014 0.09700 1.00000
  S12 S 0.28404 0.08482 0.96835 1.00000

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