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Pr2TlCd5

Alexandria ALEX

Alex-ID: agm005990784 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pr2TlCd5
Alex-ID
agm005990784
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
425.51
ų
晶胞参数 a
4.7516
Å
晶胞参数 b
9.2752
Å
晶胞参数 c
9.9880
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.84
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2TlCd5
Pr
4.00 · 25.0%
Tl
2.00 · 12.5%
Cd
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0607
eV/atom
形成能
-0.2504
eV/atom
校正后总能量
-37.1099
eV
原始总能量
-37.1099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
13.7422
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

Pr3(TlCd2)2 Pr11Cd45 PrTl3

计算时间

2023-08-21 23:42:25

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: agm005990784).

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 agm005990784
data_agm005990784
_cell_length_a     4.75160
_cell_length_b     9.27521
_cell_length_c     9.98798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.84145
_cell_volume       425.50525
_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 0.80344 0.60688 0.75000 1.00000
  Pr2 Pr 0.19656 0.39312 0.25000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.45453 0.90907 0.75000 1.00000
  Tl2 Tl 0.54547 0.09093 0.25000 1.00000
  Cd1 Cd 0.19221 0.38442 0.89518 1.00000
  Cd2 Cd 0.80779 0.61558 0.10482 1.00000
  Cd3 Cd 0.19221 0.38442 0.60482 1.00000
  Cd4 Cd 0.80779 0.61558 0.39518 1.00000
  Cd5 Cd 0.35346 0.70691 0.97057 1.00000
  Cd6 Cd 0.64654 0.29309 0.02943 1.00000
  Cd7 Cd 0.35346 0.70691 0.52943 1.00000
  Cd8 Cd 0.64654 0.29309 0.47057 1.00000
  Cd9 Cd 0.61084 0.22168 0.75000 1.00000
  Cd10 Cd 0.38916 0.77832 0.25000 1.00000
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