导航

HEAS Data Platform · 材料科学计算数据库

Nd3ErMg3

Alexandria ALEX

Alex-ID: agm005993191 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Nd3ErMg3
Alex-ID
agm005993191
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
436.42
ų
晶胞参数 a
7.8230
Å
晶胞参数 b
7.8230
Å
晶胞参数 c
7.1392
Å
α 角
89.99
°
β 角
89.99
°
γ 角
92.72
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3ErMg3
Nd
6.00 · 42.9%
Er
2.00 · 14.3%
Mg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
0.0694
eV/atom
校正后总能量
-46.3558
eV
原始总能量
-46.3558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
10.8857
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Er2Mg NdEr8 NdMg

计算时间

2023-08-07 21:01:34.403745

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: agm005993191).

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 agm005993191
data_agm005993191
_cell_length_a     7.82298
_cell_length_b     7.82299
_cell_length_c     7.13917
_cell_angle_alpha  89.99420
_cell_angle_beta   89.99419
_cell_angle_gamma  92.72220
_cell_volume       436.41750
_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 0.00002 0.00002 0.75306 1.00000
  Nd2 Nd 0.49993 0.00005 0.25311 1.00000
  Nd3 Nd 0.00005 0.49993 0.25311 1.00000
  Nd4 Nd 0.50007 0.99995 0.74689 1.00000
  Nd5 Nd 0.99995 0.50007 0.74689 1.00000
  Nd6 Nd 0.99998 0.99998 0.24694 1.00000
  Er1 Er 0.31065 0.31065 0.99984 1.00000
  Er2 Er 0.68935 0.68935 0.00016 1.00000
  Mg1 Mg 0.28341 0.28341 0.49999 1.00000
  Mg2 Mg 0.31361 0.68639 0.50000 1.00000
  Mg3 Mg 0.68639 0.31361 0.50000 1.00000
  Mg4 Mg 0.25748 0.74252 0.00000 1.00000
  Mg5 Mg 0.74252 0.25748 1.00000 1.00000
  Mg6 Mg 0.71659 0.71659 0.50001 1.00000
获取直接链接