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Dy2Th3Ni4

Alexandria ALEX

Alex-ID: agm005682840 · 空间群: P2_1/c (#14)

基础信息

化学式
Dy2Th3Ni4
Alex-ID
agm005682840
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
398.01
ų
晶胞参数 a
7.0700
Å
晶胞参数 b
8.0659
Å
晶胞参数 c
7.3328
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.86
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Th3Ni4
Dy
4.00 · 22.2%
Th
6.00 · 33.3%
Ni
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0566
eV/atom
形成能
-0.3495
eV/atom
校正后总能量
-115.5106
eV
原始总能量
-115.5106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
17.9506
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

DyThNi2 DyTh4 Th7Ni3

计算时间

2023-06-27 19:08:43.669795

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: agm005682840).

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 agm005682840
data_agm005682840
_cell_length_a     7.07000
_cell_length_b     8.06592
_cell_length_c     7.33277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.85854
_cell_volume       398.01015
_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 0.57840 0.18629 0.31853 1.00000
  Dy2 Dy 0.92160 0.81371 0.81853 1.00000
  Dy3 Dy 0.42160 0.81371 0.68147 1.00000
  Dy4 Dy 0.07840 0.18629 0.18147 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.74871 0.22547 0.83703 1.00000
  Th4 Th 0.75129 0.77453 0.33703 1.00000
  Th5 Th 0.25129 0.77453 0.16297 1.00000
  Th6 Th 0.24871 0.22547 0.66297 1.00000
  Ni1 Ni 0.86068 0.07610 0.53881 1.00000
  Ni2 Ni 0.63932 0.92390 0.03881 1.00000
  Ni3 Ni 0.13932 0.92390 0.46119 1.00000
  Ni4 Ni 0.36068 0.07610 0.96119 1.00000
  Ni5 Ni 0.87400 0.49888 0.12613 1.00000
  Ni6 Ni 0.62600 0.50112 0.62613 1.00000
  Ni7 Ni 0.12600 0.50112 0.87387 1.00000
  Ni8 Ni 0.37400 0.49888 0.37387 1.00000
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