导航

HEAS Data Platform · 材料科学计算数据库

BaTi(AgCl4)2

Alexandria ALEX

Alex-ID: agm004899036 · 空间群: P-1 (#2)

基础信息

化学式
BaTi(AgCl4)2
Alex-ID
agm004899036
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
364.95
ų
晶胞参数 a
6.4213
Å
晶胞参数 b
7.0675
Å
晶胞参数 c
8.6575
Å
α 角
69.82
°
β 角
90.49
°
γ 角
97.90
°

组成

元素组成(原子分数)
组成信息
化学式
BaTi(AgCl4)2
Ba
1.00 · 8.3%
Ti
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0577
eV/atom
形成能
-1.7858
eV/atom
校正后总能量
-46.9808
eV
原始总能量
-46.9808
eV

电子结构

间接带隙
1.1921
eV
直接带隙
1.2116
eV
费米能级态密度
-0.0038
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_290_spg2

分解产物

TiCl4 BaCl2 AgCl

计算时间

2022-12-20 22:17:00.559361

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: agm004899036).

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 agm004899036
data_agm004899036
_cell_length_a     6.42128
_cell_length_b     7.06748
_cell_length_c     8.65751
_cell_angle_alpha  69.81541
_cell_angle_beta   90.49463
_cell_angle_gamma  97.90409
_cell_volume       364.94553
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.51723 0.34157 0.70886 1.00000
  Ag2 Ag 0.48277 0.65843 0.29114 1.00000
  Cl1 Cl 0.08599 0.75951 0.26049 1.00000
  Cl2 Cl 0.67362 0.80051 0.01310 1.00000
  Cl3 Cl 0.85714 0.18750 0.13951 1.00000
  Cl4 Cl 0.91401 0.24049 0.73951 1.00000
  Cl5 Cl 0.32638 0.19949 0.98690 1.00000
  Cl6 Cl 0.14286 0.81250 0.86049 1.00000
  Cl7 Cl 0.56424 0.73649 0.56016 1.00000
  Cl8 Cl 0.43576 0.26351 0.43984 1.00000
获取直接链接