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YZrMn17

Alexandria ALEX

Alex-ID: agm005754743 · 空间群: R3m (#160)

基础信息

化学式
YZrMn17
Alex-ID
agm005754743
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
245.01
ų
晶胞参数 a
6.2709
Å
晶胞参数 b
6.2709
Å
晶胞参数 c
6.2709
Å
α 角
86.16
°
β 角
86.16
°
γ 角
86.16
°

组成

元素组成(原子分数)
组成信息
化学式
YZrMn17
Y
1.00 · 5.3%
Zr
1.00 · 5.3%
Mn
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.0177
eV/atom
形成能
-0.0147
eV/atom
校正后总能量
-171.1740
eV
原始总能量
-171.1740
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
18.4381
总磁矩
4.8157
μB

其他信息

原型 ID

ABC17_2_spg160

分解产物

YZrMn24 ZrMn12 Y

计算时间

2023-07-11 17:43:28.187042

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: agm005754743).

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 agm005754743
data_agm005754743
_cell_length_a     6.27094
_cell_length_b     6.27094
_cell_length_c     6.27094
_cell_angle_alpha  86.15938
_cell_angle_beta   86.15937
_cell_angle_gamma  86.15938
_cell_volume       245.01193
_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
  Y1 Y 0.35559 0.35559 0.35559 1.00000
  Zr1 Zr 0.64492 0.64492 0.64492 1.00000
  Mn1 Mn 0.27695 0.99851 0.72447 1.00000
  Mn2 Mn 0.72447 0.27695 0.99851 1.00000
  Mn3 Mn 0.99851 0.72447 0.27695 1.00000
  Mn4 Mn 0.27695 0.72447 0.99851 1.00000
  Mn5 Mn 0.99851 0.27695 0.72447 1.00000
  Mn6 Mn 0.72447 0.99851 0.27695 1.00000
  Mn7 Mn 0.36010 0.87183 0.36010 1.00000
  Mn8 Mn 0.36010 0.36010 0.87183 1.00000
  Mn9 Mn 0.87183 0.36010 0.36010 1.00000
  Mn10 Mn 0.64359 0.12297 0.64359 1.00000
  Mn11 Mn 0.64359 0.64359 0.12297 1.00000
  Mn12 Mn 0.12297 0.64359 0.64359 1.00000
  Mn13 Mn 0.99985 0.50049 0.99985 1.00000
  Mn14 Mn 0.99985 0.99985 0.50049 1.00000
  Mn15 Mn 0.50049 0.99985 0.99985 1.00000
  Mn16 Mn 0.89821 0.89821 0.89821 1.00000
  Mn17 Mn 0.09904 0.09904 0.09904 1.00000
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