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Pr2TmSi2Pd7

Alexandria ALEX

Alex-ID: agm030488747 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr2TmSi2Pd7
Alex-ID
agm030488747
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
230.34
ų
晶胞参数 a
4.1163
Å
晶胞参数 b
4.1163
Å
晶胞参数 c
13.7265
Å
α 角
84.37
°
β 角
95.63
°
γ 角
90.59
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2TmSi2Pd7
Pr
2.00 · 16.7%
Tm
1.00 · 8.3%
Si
2.00 · 16.7%
Pd
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.8914
eV/atom
校正后总能量
-71.9326
eV
原始总能量
-71.9325
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
6.7756
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_281_spg12

分解产物

Pr3SiPd5 PrTmSi2Pd5 TmPd2 Pr8SiPd24

计算时间

2025-04-01 19:38:51

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: agm030488747).

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 agm030488747
data_agm030488747
_cell_length_a     4.11629
_cell_length_b     4.11629
_cell_length_c     13.72655
_cell_angle_alpha  84.36550
_cell_angle_beta   95.63450
_cell_angle_gamma  90.59069
_cell_volume       230.33883
_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 0.89261 0.10739 0.64986 1.00000
  Pr2 Pr 0.10739 0.89261 0.35014 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.58087 0.41913 0.24692 1.00000
  Si2 Si 0.41913 0.58087 0.75308 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.36902 0.63098 0.57381 1.00000
  Pd3 Pd 0.63098 0.36902 0.42619 1.00000
  Pd4 Pd 0.45021 0.05061 0.84604 1.00000
  Pd5 Pd 0.94939 0.54979 0.84604 1.00000
  Pd6 Pd 0.05061 0.45021 0.15396 1.00000
  Pd7 Pd 0.54979 0.94939 0.15396 1.00000
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