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Pr5Tl11Rh6

Alexandria ALEX

Alex-ID: agm008606677 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pr5Tl11Rh6
Alex-ID
agm008606677
元素数
3
位点数
22
空间群
Cmmm (#65)
晶系
orthorhombic
体积
534.72
ų
晶胞参数 a
11.0865
Å
晶胞参数 b
11.0865
Å
晶胞参数 c
4.3512
Å
α 角
90.00
°
β 角
90.00
°
γ 角
91.08
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Tl11Rh6
Pr
5.00 · 22.7%
Tl
11.00 · 50.0%
Rh
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-0.3291
eV/atom
校正后总能量
-101.2985
eV
原始总能量
-101.2984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
10.9960
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

PrTl3 PrRh2 Tl

计算时间

2024-06-24 11:27:04.218427

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: agm008606677).

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 agm008606677
data_agm008606677
_cell_length_a     11.08648
_cell_length_b     11.08648
_cell_length_c     4.35124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.07775
_cell_volume       534.71651
_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 0.30520 0.05384 0.50000 1.00000
  Pr2 Pr 0.05384 0.30520 0.50000 1.00000
  Pr3 Pr 0.94616 0.69480 0.50000 1.00000
  Pr4 Pr 0.69480 0.94616 0.50000 1.00000
  Pr5 Pr 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.70486 0.29514 0.50000 1.00000
  Tl2 Tl 0.29514 0.70486 0.50000 1.00000
  Tl3 Tl 0.71347 0.71347 0.00000 1.00000
  Tl4 Tl 0.45646 0.85853 0.00000 1.00000
  Tl5 Tl 0.84764 0.15236 0.00000 1.00000
  Tl6 Tl 0.15236 0.84764 0.00000 1.00000
  Tl7 Tl 0.54354 0.14147 0.00000 1.00000
  Tl8 Tl 0.28653 0.28653 0.00000 1.00000
  Tl9 Tl 0.14147 0.54354 0.00000 1.00000
  Tl10 Tl 0.00000 0.00000 0.50000 1.00000
  Tl11 Tl 0.85853 0.45646 0.00000 1.00000
  Rh1 Rh 0.89083 0.89083 0.00000 1.00000
  Rh2 Rh 0.71957 0.54513 0.50000 1.00000
  Rh3 Rh 0.28043 0.45487 0.50000 1.00000
  Rh4 Rh 0.10917 0.10917 0.00000 1.00000
  Rh5 Rh 0.54513 0.71957 0.50000 1.00000
  Rh6 Rh 0.45487 0.28043 0.50000 1.00000
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