Dy3(In3Ir)4

Alexandria ALEX

Alex-ID: agm008283597 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Dy3(In3Ir)4

Alex-ID

agm008283597

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

1,337.70

Å³

晶胞参数 a

9.9725

晶胞参数 b

9.9725

晶胞参数 c

15.5317

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

Dy3(In3Ir)4

9.00 · 15.8%

36.00 · 63.2%

12.00 · 21.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3763

eV/atom

校正后总能量

-268.9198

原始总能量

-268.9198

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.4524

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C12_40_spg164

分解产物

Dy3(In3Ir)4

计算时间

2025-03-01 07:22:40

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: agm008283597).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008283597
data_agm008283597
_cell_length_a     9.97252
_cell_length_b     9.97252
_cell_length_c     15.53166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1337.69951
_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 0.66667 0.33333 0.97838 1.00000
  Dy2 Dy 0.33333 0.66667 0.02162 1.00000
  Dy3 Dy 0.49752 0.99504 0.69628 1.00000
  Dy4 Dy 0.50248 0.00496 0.30372 1.00000
  Dy5 Dy 0.49752 0.50248 0.69628 1.00000
  Dy6 Dy 0.50248 0.49752 0.30372 1.00000
  Dy7 Dy 0.00496 0.50248 0.69628 1.00000
  Dy8 Dy 0.99504 0.49752 0.30372 1.00000
  Dy9 Dy 0.00000 0.00000 0.50000 1.00000
  In1 In 0.66667 0.33333 0.61357 1.00000
  In2 In 0.33333 0.66667 0.38643 1.00000
  In3 In 0.78988 0.57975 0.81242 1.00000
  In4 In 0.21012 0.42025 0.18758 1.00000
  In5 In 0.78988 0.21012 0.81242 1.00000
  In6 In 0.21012 0.78988 0.18758 1.00000
  In7 In 0.42025 0.21012 0.81242 1.00000
  In8 In 0.57975 0.78988 0.18758 1.00000
  In9 In 0.22337 0.44674 0.83435 1.00000
  In10 In 0.77663 0.55326 0.16565 1.00000
  In11 In 0.22337 0.77663 0.83435 1.00000
  In12 In 0.77663 0.22337 0.16565 1.00000
  In13 In 0.55326 0.77663 0.83435 1.00000
  In14 In 0.44674 0.22337 0.16565 1.00000
  In15 In 0.66667 0.33333 0.40465 1.00000
  In16 In 0.33333 0.66667 0.59535 1.00000
  In17 In 0.70245 0.70245 0.00000 1.00000
  In18 In 0.29755 0.29755 0.00000 1.00000
  In19 In 0.00000 0.29755 0.00000 1.00000
  In20 In 0.00000 0.70245 0.00000 1.00000
  In21 In 0.29755 0.00000 0.00000 1.00000
  In22 In 0.70245 0.00000 0.00000 1.00000
  In23 In 0.00000 0.00000 0.88653 1.00000
  In24 In 0.00000 0.00000 0.11347 1.00000
  In25 In 0.65347 0.65347 0.50000 1.00000
  In26 In 0.34653 0.34653 0.50000 1.00000
  In27 In 0.00000 0.34653 0.50000 1.00000
  In28 In 0.00000 0.65347 0.50000 1.00000
  In29 In 0.34653 0.00000 0.50000 1.00000
  In30 In 0.65347 0.00000 0.50000 1.00000
  In31 In 0.11699 0.23398 0.67629 1.00000
  In32 In 0.88301 0.76602 0.32371 1.00000
  In33 In 0.11699 0.88301 0.67629 1.00000
  In34 In 0.88301 0.11699 0.32371 1.00000
  In35 In 0.76602 0.88301 0.67629 1.00000
  In36 In 0.23398 0.11699 0.32371 1.00000
  Ir1 Ir 0.50668 0.01335 0.88311 1.00000
  Ir2 Ir 0.49332 0.98665 0.11689 1.00000
  Ir3 Ir 0.50668 0.49332 0.88311 1.00000
  Ir4 Ir 0.49332 0.50668 0.11689 1.00000
  Ir5 Ir 0.98665 0.49332 0.88311 1.00000
  Ir6 Ir 0.01335 0.50668 0.11689 1.00000
  Ir7 Ir 0.82737 0.65475 0.63789 1.00000
  Ir8 Ir 0.17263 0.34525 0.36211 1.00000
  Ir9 Ir 0.82737 0.17263 0.63789 1.00000
  Ir10 Ir 0.17263 0.82737 0.36211 1.00000
  Ir11 Ir 0.34525 0.17263 0.63789 1.00000
  Ir12 Ir 0.65475 0.82737 0.36211 1.00000

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