CsPr(TlBr3)2

Alexandria ALEX

Alex-ID: agm071556563 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

CsPr(TlBr3)2

Alex-ID

agm071556563

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,424.67

Å³

晶胞参数 a

13.4344

晶胞参数 b

13.4344

晶胞参数 c

13.4344

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsPr(TlBr3)2

4.00 · 10.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0796

eV/atom

形成能

-1.4105

eV/atom

校正后总能量

-138.0609

原始总能量

-138.0609

电子结构

间接带隙

3.8651

直接带隙

3.8664

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_2679_spg212

分解产物

PrTl2Br5 Cs2PrTlBr6 TlBr

计算时间

2024-09-12 00:55:35.184239

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: agm071556563).

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 agm071556563
data_agm071556563
_cell_length_a     13.43437
_cell_length_b     13.43437
_cell_length_c     13.43437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2424.66691
_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
  Cs1 Cs 0.12500 0.12500 0.12500 1.00000
  Cs2 Cs 0.37500 0.87500 0.62500 1.00000
  Cs3 Cs 0.87500 0.62500 0.37500 1.00000
  Cs4 Cs 0.62500 0.37500 0.87500 1.00000
  Pr1 Pr 0.62500 0.62500 0.62500 1.00000
  Pr2 Pr 0.87500 0.37500 0.12500 1.00000
  Pr3 Pr 0.37500 0.12500 0.87500 1.00000
  Pr4 Pr 0.12500 0.87500 0.37500 1.00000
  Tl1 Tl 0.45591 0.45591 0.45591 1.00000
  Tl2 Tl 0.04409 0.54409 0.95591 1.00000
  Tl3 Tl 0.54409 0.95591 0.04409 1.00000
  Tl4 Tl 0.95591 0.04409 0.54409 1.00000
  Tl5 Tl 0.70591 0.20591 0.29409 1.00000
  Tl6 Tl 0.79409 0.79409 0.79409 1.00000
  Tl7 Tl 0.20591 0.29409 0.70591 1.00000
  Tl8 Tl 0.29409 0.70591 0.20591 1.00000
  Br1 Br 0.12112 0.85192 0.15771 1.00000
  Br2 Br 0.37888 0.14808 0.65771 1.00000
  Br3 Br 0.87888 0.35192 0.34229 1.00000
  Br4 Br 0.62112 0.64808 0.84229 1.00000
  Br5 Br 0.15771 0.12112 0.85192 1.00000
  Br6 Br 0.65771 0.37888 0.14808 1.00000
  Br7 Br 0.34229 0.87888 0.35192 1.00000
  Br8 Br 0.84229 0.62112 0.64808 1.00000
  Br9 Br 0.85192 0.15771 0.12112 1.00000
  Br10 Br 0.14808 0.65771 0.37888 1.00000
  Br11 Br 0.35192 0.34229 0.87888 1.00000
  Br12 Br 0.64808 0.84229 0.62112 1.00000
  Br13 Br 0.10192 0.87112 0.59229 1.00000
  Br14 Br 0.39808 0.12888 0.09229 1.00000
  Br15 Br 0.60192 0.62888 0.40771 1.00000
  Br16 Br 0.89808 0.37112 0.90771 1.00000
  Br17 Br 0.37112 0.90771 0.89808 1.00000
  Br18 Br 0.62888 0.40771 0.60192 1.00000
  Br19 Br 0.12888 0.09229 0.39808 1.00000
  Br20 Br 0.87112 0.59229 0.10192 1.00000
  Br21 Br 0.40771 0.60192 0.62888 1.00000
  Br22 Br 0.90771 0.89808 0.37112 1.00000
  Br23 Br 0.59229 0.10192 0.87112 1.00000
  Br24 Br 0.09229 0.39808 0.12888 1.00000

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