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ZrPt6Rh

Alexandria ALEX

Alex-ID: agm005804265 · 空间群: P4/mmm (#123)

基础信息

化学式
ZrPt6Rh
Alex-ID
agm005804265
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
128.38
ų
晶胞参数 a
3.9958
Å
晶胞参数 b
5.6683
Å
晶胞参数 c
5.6683
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrPt6Rh
Zr
1.00 · 12.5%
Pt
6.00 · 75.0%
Rh
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0657
eV/atom
形成能
-0.4524
eV/atom
校正后总能量
-56.0467
eV
原始总能量
-56.0467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
11.3104
总磁矩
1.9705
μB

其他信息

原型 ID

ABC6_39_spg65

分解产物

PtRh6 ZrPt8 ZrPt3

计算时间

2023-07-25 10:25:12.388828

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: agm005804265).

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 agm005804265
data_agm005804265
_cell_length_a     3.99580
_cell_length_b     5.66826
_cell_length_c     5.66826
_cell_angle_alpha  89.99717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.38178
_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
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.74730 0.25270 1.00000
  Pt2 Pt 0.00000 0.25270 0.74730 1.00000
  Pt3 Pt 0.00000 0.74739 0.74739 1.00000
  Pt4 Pt 0.00000 0.25261 0.25261 1.00000
  Pt5 Pt 0.50000 0.50000 0.00000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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