导航

HEAS Data Platform · 材料科学计算数据库

TbNdDy2Mg

Alexandria ALEX

Alex-ID: agm005014582 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
TbNdDy2Mg
Alex-ID
agm005014582
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
308.98
ų
晶胞参数 a
5.6142
Å
晶胞参数 b
6.1527
Å
晶胞参数 c
9.4571
Å
α 角
71.06
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbNdDy2Mg
Tb
2.00 · 20.0%
Nd
2.00 · 20.0%
Dy
4.00 · 40.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
0.0185
eV/atom
校正后总能量
-40.2286
eV
原始总能量
-40.2286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
15.1502
总磁矩
0.0008
μB

其他信息

原型 ID

ABCD2_1555_spg11

分解产物

TbDy5 Tb5Nd3 Tb5Dy TbNd5Mg6

计算时间

2022-07-04 14:09:20.067472

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: agm005014582).

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 agm005014582
data_agm005014582
_cell_length_a     5.61422
_cell_length_b     6.15265
_cell_length_c     9.45715
_cell_angle_alpha  71.05533
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.97696
_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
  Tb1 Tb 0.25000 0.83223 0.00180 1.00000
  Tb2 Tb 0.75000 0.16777 0.99820 1.00000
  Nd1 Nd 0.75000 0.35377 0.61068 1.00000
  Nd2 Nd 0.25000 0.64623 0.38932 1.00000
  Dy1 Dy 0.75000 0.75506 0.79710 1.00000
  Dy2 Dy 0.25000 0.24494 0.20290 1.00000
  Dy3 Dy 0.25000 0.01838 0.60515 1.00000
  Dy4 Dy 0.75000 0.98162 0.39485 1.00000
  Mg1 Mg 0.75000 0.57562 0.19246 1.00000
  Mg2 Mg 0.25000 0.42438 0.80754 1.00000
获取直接链接