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PrTlSnBr6

Alexandria ALEX

Alex-ID: agm064458757 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
PrTlSnBr6
Alex-ID
agm064458757
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
368.37
ų
晶胞参数 a
7.6959
Å
晶胞参数 b
7.6959
Å
晶胞参数 c
7.1818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrTlSnBr6
Pr
1.00 · 11.1%
Tl
1.00 · 11.1%
Sn
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-1.2954
eV/atom
校正后总能量
-32.8491
eV
原始总能量
-32.8491
eV

电子结构

间接带隙
3.2193
eV
直接带隙
3.3391
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_88_spg174

分解产物

Pr2TlBr7 PrTl2Br5 SnBr2

计算时间

2024-11-14 05:06:04.270888

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: agm064458757).

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 agm064458757
data_agm064458757
_cell_length_a     7.69590
_cell_length_b     7.69590
_cell_length_c     7.18177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       368.36714
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.00000 1.00000
  Sn1 Sn 0.66667 0.33333 0.50000 1.00000
  Br1 Br 0.70094 0.02757 0.26734 1.00000
  Br2 Br 0.70094 0.67338 0.73266 1.00000
  Br3 Br 0.32662 0.02757 0.73266 1.00000
  Br4 Br 0.97243 0.29906 0.73266 1.00000
  Br5 Br 0.32662 0.29906 0.26734 1.00000
  Br6 Br 0.97243 0.67338 0.26734 1.00000
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