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DyMgP2Ir5

Alexandria ALEX

Alex-ID: agm005172222 · 空间群: P4/mmm (#123)

基础信息

化学式
DyMgP2Ir5
Alex-ID
agm005172222
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
166.90
ų
晶胞参数 a
3.9741
Å
晶胞参数 b
3.9741
Å
晶胞参数 c
10.5679
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
DyMgP2Ir5
Dy
1.00 · 11.1%
Mg
1.00 · 11.1%
P
2.00 · 22.2%
Ir
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.3059
eV/atom
形成能
-0.3874
eV/atom
校正后总能量
-64.8099
eV
原始总能量
-64.8099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0568
eV
费米能级态密度
5.7991
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

Mg2Ir3 Mg4P6Ir7 Dy7P12Ir17 MgIr3

计算时间

2023-01-16 05:56:31.276406

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: agm005172222).

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 agm005172222
data_agm005172222
_cell_length_a     3.97410
_cell_length_b     3.97410
_cell_length_c     10.56789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.90365
_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
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.28409 1.00000
  P2 P 0.50000 0.50000 0.71591 1.00000
  Ir1 Ir 0.00000 0.50000 0.17787 1.00000
  Ir2 Ir 0.50000 0.00000 0.17787 1.00000
  Ir3 Ir 0.00000 0.50000 0.82213 1.00000
  Ir4 Ir 0.50000 0.00000 0.82213 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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