Dy(Ho2Th)3

Alexandria ALEX

Alex-ID: agm003579092 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Dy(Ho2Th)3

Alex-ID

agm003579092

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

635.63

Å³

晶胞参数 a

3.5012

晶胞参数 b

13.0666

晶胞参数 c

16.2627

α 角

121.31

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

Dy(Ho2Th)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0961

eV/atom

形成能

0.0829

eV/atom

校正后总能量

-107.0259

原始总能量

-107.0259

电子结构

间接带隙

0.0000

直接带隙

0.0046

费米能级态密度

31.5676

总磁矩

-0.0012

μB

其他信息

原型 ID

AB3C6_313_spg11

分解产物

Ho2Th Dy5Ho DyTh

计算时间

2022-03-29 03:16:38.320743

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: agm003579092).

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

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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 agm003579092
data_agm003579092
_cell_length_a     3.50118
_cell_length_b     13.06661
_cell_length_c     16.26270
_cell_angle_alpha  121.31212
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.63070
_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 0.75000 0.11646 0.69742 1.00000
  Dy2 Dy 0.25000 0.88354 0.30258 1.00000
  Ho1 Ho 0.75000 0.60305 0.70920 1.00000
  Ho2 Ho 0.25000 0.39695 0.29080 1.00000
  Ho3 Ho 0.75000 0.85731 0.09717 1.00000
  Ho4 Ho 0.25000 0.14269 0.90283 1.00000
  Ho5 Ho 0.75000 0.38616 0.10071 1.00000
  Ho6 Ho 0.25000 0.61384 0.89929 1.00000
  Ho7 Ho 0.75000 0.65325 0.30871 1.00000
  Ho8 Ho 0.25000 0.34675 0.69129 1.00000
  Ho9 Ho 0.75000 0.12651 0.48684 1.00000
  Ho10 Ho 0.25000 0.87349 0.51316 1.00000
  Ho11 Ho 0.75000 0.88464 0.72397 1.00000
  Ho12 Ho 0.25000 0.11536 0.27603 1.00000
  Th1 Th 0.75000 0.38779 0.89520 1.00000
  Th2 Th 0.25000 0.61221 0.10480 1.00000
  Th3 Th 0.75000 0.61905 0.50366 1.00000
  Th4 Th 0.25000 0.38095 0.49634 1.00000
  Th5 Th 0.75000 0.12444 0.09034 1.00000
  Th6 Th 0.25000 0.87556 0.90966 1.00000

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