导航

HEAS Data Platform · 材料科学计算数据库

Ba8MgTl4

Alexandria ALEX

Alex-ID: agm097900548 · 空间群: Pm (#6)

基础信息

化学式
Ba8MgTl4
Alex-ID
agm097900548
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
599.47
ų
晶胞参数 a
4.8269
Å
晶胞参数 b
12.8843
Å
晶胞参数 c
11.5565
Å
α 角
56.52
°
β 角
90.02
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8MgTl4
Ba
8.00 · 61.5%
Mg
1.00 · 7.7%
Tl
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0945
eV/atom
形成能
-0.1967
eV/atom
校正后总能量
-28.9992
eV
原始总能量
-28.9992
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0356
eV
费米能级态密度
12.3898
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_791_spg191

分解产物

Ba2Tl BaMgTl BaMg2

计算时间

2025-06-16 20:03:37

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: agm097900548).

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 agm097900548
data_agm097900548
_cell_length_a     4.82690
_cell_length_b     12.88428
_cell_length_c     11.55647
_cell_angle_alpha  56.52150
_cell_angle_beta   90.01576
_cell_angle_gamma  90.05973
_cell_volume       599.46998
_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 0.65708 0.18107 0.19718 1.00000
  Ba2 Ba 0.15341 0.70382 0.09998 1.00000
  Ba3 Ba 0.15246 0.59595 0.75152 1.00000
  Ba4 Ba 0.15401 0.12467 0.68049 1.00000
  Ba5 Ba 0.65400 0.79312 0.36285 1.00000
  Ba6 Ba 0.65274 0.39043 0.36666 1.00000
  Ba7 Ba 0.65244 0.32242 0.78604 1.00000
  Ba8 Ba 0.65435 0.86111 0.72793 1.00000
  Mg1 Mg 0.65425 0.98186 0.97895 1.00000
  Tl1 Tl 0.15507 0.04416 0.07955 1.00000
  Tl2 Tl 0.65193 0.52619 0.00775 1.00000
  Tl3 Tl 0.15261 0.50504 0.50067 1.00000
  Tl4 Tl 0.15565 0.97016 0.46044 1.00000
获取直接链接