导航

HEAS Data Platform · 材料科学计算数据库

Nd3(DyGe2)2

Alexandria ALEX

Alex-ID: agm005677131 · 空间群: P2_1/c (#14)

基础信息

化学式
Nd3(DyGe2)2
Alex-ID
agm005677131
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
463.19
ų
晶胞参数 a
7.7514
Å
晶胞参数 b
8.9118
Å
晶胞参数 c
7.9702
Å
α 角
90.00
°
β 角
90.00
°
γ 角
122.72
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3(DyGe2)2
Nd
6.00 · 33.3%
Dy
4.00 · 22.2%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0193
eV/atom
形成能
-0.8351
eV/atom
校正后总能量
-99.0201
eV
原始总能量
-99.0200
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
14.1685
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Nd2Dy3Ge4 Nd4Ge3 NdGe

计算时间

2023-06-27 05:03:58.471350

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: agm005677131).

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 agm005677131
data_agm005677131
_cell_length_a     7.75140
_cell_length_b     8.91181
_cell_length_c     7.97020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.72463
_cell_volume       463.18626
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.62813 0.19651 0.81818 1.00000
  Nd4 Nd 0.87187 0.80349 0.31818 1.00000
  Nd5 Nd 0.37187 0.80349 0.18182 1.00000
  Nd6 Nd 0.12813 0.19651 0.68182 1.00000
  Dy1 Dy 0.50611 0.23899 0.33464 1.00000
  Dy2 Dy 0.99389 0.76101 0.83464 1.00000
  Dy3 Dy 0.49389 0.76101 0.66536 1.00000
  Dy4 Dy 0.00611 0.23899 0.16536 1.00000
  Ge1 Ge 0.75117 0.08230 0.45938 1.00000
  Ge2 Ge 0.74883 0.91770 0.95938 1.00000
  Ge3 Ge 0.24883 0.91770 0.54062 1.00000
  Ge4 Ge 0.25117 0.08230 0.04062 1.00000
  Ge5 Ge 0.88331 0.50699 0.12686 1.00000
  Ge6 Ge 0.61669 0.49301 0.62686 1.00000
  Ge7 Ge 0.11669 0.49301 0.87314 1.00000
  Ge8 Ge 0.38331 0.50699 0.37314 1.00000
获取直接链接