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Nd3Dy2Mg7

Alexandria ALEX

Alex-ID: agm101697649 · 空间群: R-3m (#166)

基础信息

化学式
Nd3Dy2Mg7
Alex-ID
agm101697649
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
341.70
ų
晶胞参数 a
10.8443
Å
晶胞参数 b
10.8443
Å
晶胞参数 c
10.8443
Å
α 角
33.27
°
β 角
33.27
°
γ 角
33.27
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Dy2Mg7
Nd
3.00 · 25.0%
Dy
2.00 · 16.7%
Mg
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0973
eV/atom
形成能
-0.0110
eV/atom
校正后总能量
-34.8194
eV
原始总能量
-34.8194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.1606
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_153_spg166

分解产物

NdDyMg2 NdMg3

计算时间

2025-05-17 01:16:09

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: agm101697649).

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 agm101697649
data_agm101697649
_cell_length_a     10.84435
_cell_length_b     10.84435
_cell_length_c     10.84435
_cell_angle_alpha  33.27057
_cell_angle_beta   33.27057
_cell_angle_gamma  33.27057
_cell_volume       341.70442
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.86080 0.86080 0.86080 1.00000
  Nd3 Nd 0.13920 0.13920 0.13920 1.00000
  Dy1 Dy 0.66648 0.66648 0.66648 1.00000
  Dy2 Dy 0.33352 0.33352 0.33352 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.40884 0.40884 0.91564 1.00000
  Mg3 Mg 0.91564 0.40884 0.40884 1.00000
  Mg4 Mg 0.40884 0.91564 0.40884 1.00000
  Mg5 Mg 0.59116 0.59116 0.08436 1.00000
  Mg6 Mg 0.59116 0.08436 0.59116 1.00000
  Mg7 Mg 0.08436 0.59116 0.59116 1.00000
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