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Ca3TlP

Alexandria ALEX

Alex-ID: agm003132091 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Ca3TlP
Alex-ID
agm003132091
元素数
3
位点数
20
空间群
Fd-3m (#227)
晶系
cubic
体积
727.86
ų
晶胞参数 a
10.0969
Å
晶胞参数 b
10.0969
Å
晶胞参数 c
10.0969
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3TlP
P
4.00 · 20.0%
Tl
4.00 · 20.0%
Ca
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2253
eV/atom
形成能
-0.5348
eV/atom
校正后总能量
-65.8255
eV
原始总能量
-65.8255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2637
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_47_spg227

分解产物

Ca2Tl Ca3P2 CaTl

计算时间

2016-03-03 05:16:20

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: agm003132091).

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 agm003132091
data_agm003132091
_cell_length_a     10.09687
_cell_length_b     10.09687
_cell_length_c     10.09687
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       727.85595
_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
  P1 P 0.12500 0.12500 0.12500 1.00000
  P2 P 0.12500 0.62500 0.12500 1.00000
  P3 P 0.62500 0.12500 0.12500 1.00000
  P4 P 0.12500 0.12500 0.62500 1.00000
  Tl1 Tl 0.62500 0.62500 0.62500 1.00000
  Tl2 Tl 0.62500 0.12500 0.62500 1.00000
  Tl3 Tl 0.12500 0.62500 0.62500 1.00000
  Tl4 Tl 0.62500 0.62500 0.12500 1.00000
  Ca1 Ca 0.78278 0.21722 0.21722 1.00000
  Ca2 Ca 0.03278 0.46722 0.46722 1.00000
  Ca3 Ca 0.46722 0.46722 0.03278 1.00000
  Ca4 Ca 0.46722 0.03278 0.03278 1.00000
  Ca5 Ca 0.03278 0.46722 0.03278 1.00000
  Ca6 Ca 0.78278 0.21722 0.78278 1.00000
  Ca7 Ca 0.46722 0.03278 0.46722 1.00000
  Ca8 Ca 0.03278 0.03278 0.46722 1.00000
  Ca9 Ca 0.21722 0.78278 0.21722 1.00000
  Ca10 Ca 0.21722 0.78278 0.78278 1.00000
  Ca11 Ca 0.21722 0.21722 0.78278 1.00000
  Ca12 Ca 0.78278 0.78278 0.21722 1.00000
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