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Pr23Mg4Pt7

Alexandria ALEX

Alex-ID: agm005239840 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Pr23Mg4Pt7
Alex-ID
agm005239840
元素数
3
位点数
68
空间群
P6_3mc (#186)
晶系
hexagonal
体积
2,088.57
ų
晶胞参数 a
10.2113
Å
晶胞参数 b
10.2113
Å
晶胞参数 c
23.1292
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr23Mg4Pt7
Pr
46.00 · 67.6%
Mg
8.00 · 11.8%
Pt
14.00 · 20.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5235
eV/atom
校正后总能量
-353.6483
eV
原始总能量
-353.6483
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
69.6819
总磁矩
0.0000
μB

其他信息

原型 ID

A4B7C23_0_spg186

分解产物

Pr23Mg4Pt7

计算时间

2023-01-01 22:41:50.229676

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: agm005239840).

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 agm005239840
data_agm005239840
_cell_length_a     10.21126
_cell_length_b     10.21126
_cell_length_c     23.12918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       2088.57244
_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 0.20635 0.41270 0.71987 1.00000
  Pr2 Pr 0.20635 0.79365 0.71987 1.00000
  Pr3 Pr 0.79365 0.58730 0.21987 1.00000
  Pr4 Pr 0.58730 0.79365 0.71987 1.00000
  Pr5 Pr 0.79365 0.20635 0.21987 1.00000
  Pr6 Pr 0.41270 0.20635 0.21987 1.00000
  Pr7 Pr 0.79394 0.58788 0.94611 1.00000
  Pr8 Pr 0.79394 0.20606 0.94611 1.00000
  Pr9 Pr 0.20606 0.41212 0.44611 1.00000
  Pr10 Pr 0.41212 0.20606 0.94611 1.00000
  Pr11 Pr 0.20606 0.79394 0.44611 1.00000
  Pr12 Pr 0.58788 0.79394 0.44611 1.00000
  Pr13 Pr 0.21148 0.42297 0.99126 1.00000
  Pr14 Pr 0.21148 0.78852 0.99126 1.00000
  Pr15 Pr 0.78852 0.57703 0.49126 1.00000
  Pr16 Pr 0.57703 0.78852 0.99126 1.00000
  Pr17 Pr 0.78852 0.21148 0.49126 1.00000
  Pr18 Pr 0.42297 0.21148 0.49126 1.00000
  Pr19 Pr 0.87062 0.74123 0.63560 1.00000
  Pr20 Pr 0.87062 0.12938 0.63560 1.00000
  Pr21 Pr 0.12938 0.25877 0.13560 1.00000
  Pr22 Pr 0.25877 0.12938 0.63560 1.00000
  Pr23 Pr 0.12938 0.87062 0.13560 1.00000
  Pr24 Pr 0.74123 0.87062 0.13560 1.00000
  Pr25 Pr 0.45629 0.91258 0.85614 1.00000
  Pr26 Pr 0.45629 0.54371 0.85614 1.00000
  Pr27 Pr 0.54371 0.08742 0.35614 1.00000
  Pr28 Pr 0.08742 0.54371 0.85614 1.00000
  Pr29 Pr 0.54371 0.45629 0.35614 1.00000
  Pr30 Pr 0.91258 0.45629 0.35614 1.00000
  Pr31 Pr 0.00000 0.00000 0.99737 1.00000
  Pr32 Pr 0.00000 0.00000 0.49737 1.00000
  Pr33 Pr 0.46121 0.92242 0.58476 1.00000
  Pr34 Pr 0.46121 0.53879 0.58476 1.00000
  Pr35 Pr 0.53879 0.07758 0.08476 1.00000
  Pr36 Pr 0.07758 0.53879 0.58476 1.00000
  Pr37 Pr 0.53879 0.46121 0.08476 1.00000
  Pr38 Pr 0.92242 0.46121 0.08476 1.00000
  Pr39 Pr 0.79841 0.59681 0.78311 1.00000
  Pr40 Pr 0.79841 0.20159 0.78311 1.00000
  Pr41 Pr 0.20159 0.40319 0.28311 1.00000
  Pr42 Pr 0.40319 0.20159 0.78311 1.00000
  Pr43 Pr 0.20159 0.79841 0.28311 1.00000
  Pr44 Pr 0.59681 0.79841 0.28311 1.00000
  Pr45 Pr 0.66667 0.33333 0.64255 1.00000
  Pr46 Pr 0.33333 0.66667 0.14255 1.00000
  Mg1 Mg 0.00000 0.00000 0.75017 1.00000
  Mg2 Mg 0.00000 0.00000 0.25017 1.00000
  Mg3 Mg 0.10563 0.21127 0.86333 1.00000
  Mg4 Mg 0.10563 0.89437 0.86333 1.00000
  Mg5 Mg 0.89437 0.78873 0.36333 1.00000
  Mg6 Mg 0.78873 0.89437 0.86333 1.00000
  Mg7 Mg 0.89437 0.10563 0.36333 1.00000
  Mg8 Mg 0.21127 0.10563 0.36333 1.00000
  Pt1 Pt 0.52259 0.04517 0.71068 1.00000
  Pt2 Pt 0.52259 0.47741 0.71068 1.00000
  Pt3 Pt 0.47741 0.95483 0.21068 1.00000
  Pt4 Pt 0.95483 0.47741 0.71068 1.00000
  Pt5 Pt 0.47741 0.52259 0.21068 1.00000
  Pt6 Pt 0.04517 0.52259 0.21068 1.00000
  Pt7 Pt 0.66667 0.33333 0.86150 1.00000
  Pt8 Pt 0.33333 0.66667 0.36150 1.00000
  Pt9 Pt 0.14283 0.28567 0.56418 1.00000
  Pt10 Pt 0.14283 0.85717 0.56418 1.00000
  Pt11 Pt 0.85717 0.71433 0.06418 1.00000
  Pt12 Pt 0.71433 0.85717 0.56418 1.00000
  Pt13 Pt 0.85717 0.14283 0.06418 1.00000
  Pt14 Pt 0.28567 0.14283 0.06418 1.00000
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