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Dy3ThCr

Alexandria ALEX

Alex-ID: agm013307476 · 空间群: P-1 (#2)

基础信息

化学式
Dy3ThCr
Alex-ID
agm013307476
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
281.67
ų
晶胞参数 a
6.4417
Å
晶胞参数 b
6.3945
Å
晶胞参数 c
8.3783
Å
α 角
76.94
°
β 角
111.48
°
γ 角
118.51
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3ThCr
Dy
6.00 · 60.0%
Th
2.00 · 20.0%
Cr
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2132
eV/atom
形成能
0.2071
eV/atom
校正后总能量
-59.6427
eV
原始总能量
-59.6427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
11.0832
总磁矩
6.0168
μB

其他信息

原型 ID

ABC3_359_spg15

分解产物

Dy2Th Dy Cr

计算时间

2024-07-08 23:16:33.096431

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: agm013307476).

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 agm013307476
data_agm013307476
_cell_length_a     6.44171
_cell_length_b     6.39453
_cell_length_c     8.37830
_cell_angle_alpha  76.94123
_cell_angle_beta   111.47626
_cell_angle_gamma  118.50563
_cell_volume       281.66710
_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 0.25315 0.49899 0.62994 1.00000
  Dy2 Dy 0.28480 0.21167 0.01253 1.00000
  Dy3 Dy 0.77075 0.95299 0.57711 1.00000
  Dy4 Dy 0.22925 0.04701 0.42289 1.00000
  Dy5 Dy 0.74685 0.50101 0.37006 1.00000
  Dy6 Dy 0.71520 0.78833 0.98747 1.00000
  Th1 Th 0.25036 0.64448 0.19389 1.00000
  Th2 Th 0.74964 0.35552 0.80611 1.00000
  Cr1 Cr 0.76884 0.14620 0.19641 1.00000
  Cr2 Cr 0.23116 0.85380 0.80359 1.00000
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