Ba3TlP

Alexandria ALEX

Alex-ID: agm005755022 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba3TlP

Alex-ID

agm005755022

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

869.38

Å³

晶胞参数 a

7.8234

晶胞参数 b

10.8267

晶胞参数 c

11.9445

α 角

120.76

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

Ba3TlP

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0319

eV/atom

形成能

-0.6343

eV/atom

校正后总能量

-66.8632

原始总能量

-66.8632

电子结构

间接带隙

0.0000

直接带隙

0.0293

费米能级态密度

16.9690

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4986_spg14

分解产物

Ba2Tl Ba3P2 BaTl

计算时间

2023-07-05 11:56:26.206190

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: agm005755022).

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 agm005755022
data_agm005755022
_cell_length_a     7.82343
_cell_length_b     10.82666
_cell_length_c     11.94449
_cell_angle_alpha  120.76058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       869.38079
_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 0.06063 0.26493 0.37395 1.00000
  Ba2 Ba 0.93937 0.73507 0.62605 1.00000
  Ba3 Ba 0.56063 0.23507 0.12605 1.00000
  Ba4 Ba 0.43937 0.76493 0.87395 1.00000
  Ba5 Ba 0.58270 0.35147 0.56062 1.00000
  Ba6 Ba 0.41730 0.64853 0.43938 1.00000
  Ba7 Ba 0.08270 0.14853 0.93938 1.00000
  Ba8 Ba 0.91730 0.85147 0.06062 1.00000
  Ba9 Ba 0.09750 0.40116 0.77225 1.00000
  Ba10 Ba 0.90250 0.59884 0.22775 1.00000
  Ba11 Ba 0.59750 0.09884 0.72775 1.00000
  Ba12 Ba 0.40250 0.90116 0.27225 1.00000
  Tl1 Tl 0.83479 0.98733 0.42593 1.00000
  Tl2 Tl 0.16521 0.01267 0.57407 1.00000
  Tl3 Tl 0.33479 0.51267 0.07407 1.00000
  Tl4 Tl 0.66521 0.48733 0.92593 1.00000
  P1 P 0.24704 0.53617 0.61322 1.00000
  P2 P 0.75296 0.46383 0.38678 1.00000
  P3 P 0.74704 0.96383 0.88678 1.00000
  P4 P 0.25296 0.03617 0.11322 1.00000

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