导航

HEAS Data Platform · 材料科学计算数据库

PrTlCd

Alexandria ALEX

Alex-ID: agm003604231 · 空间群: C2/m (#12)

基础信息

化学式
PrTlCd
Alex-ID
agm003604231
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
166.73
ų
晶胞参数 a
5.0585
Å
晶胞参数 b
6.2897
Å
晶胞参数 c
6.3164
Å
α 角
73.38
°
β 角
66.40
°
γ 角
66.29
°

组成

元素组成(原子分数)
组成信息
化学式
PrTlCd
Pr
2.00 · 33.3%
Tl
2.00 · 33.3%
Cd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0383
eV/atom
形成能
-0.3243
eV/atom
校正后总能量
-18.0931
eV
原始总能量
-18.0931
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
4.5423
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2306_spg44

分解产物

PrTlCd

计算时间

2022-03-06 12:13:09.965474

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: agm003604231).

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 agm003604231
data_agm003604231
_cell_length_a     5.05852
_cell_length_b     6.28974
_cell_length_c     6.31645
_cell_angle_alpha  73.37944
_cell_angle_beta   66.39530
_cell_angle_gamma  66.28895
_cell_volume       166.72631
_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 0.51364 0.23632 0.73640 1.00000
  Pr2 Pr 0.48636 0.76368 0.26360 1.00000
  Tl1 Tl 0.17031 0.35214 0.30725 1.00000
  Tl2 Tl 0.82969 0.64786 0.69275 1.00000
  Cd1 Cd 0.83856 0.18977 0.13311 1.00000
  Cd2 Cd 0.16144 0.81023 0.86689 1.00000
获取直接链接