导航

HEAS Data Platform · 材料科学计算数据库

TbNd2Ag3

Alexandria ALEX

Alex-ID: agm017802736 · 空间群: Imma (#74)

基础信息

化学式
TbNd2Ag3
Alex-ID
agm017802736
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
309.47
ų
晶胞参数 a
9.1285
Å
晶胞参数 b
9.1285
Å
晶胞参数 c
7.4115
Å
α 角
66.09
°
β 角
113.91
°
γ 角
146.42
°

组成

元素组成(原子分数)
组成信息
化学式
TbNd2Ag3
Tb
2.00 · 16.7%
Nd
4.00 · 33.3%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.2731
eV/atom
校正后总能量
-48.7392
eV
原始总能量
-48.7392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0221
eV
费米能级态密度
9.0341
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

TbNdAg2 NdAg

计算时间

2025-01-22 05:09:04

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: agm017802736).

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 agm017802736
data_agm017802736
_cell_length_a     9.12852
_cell_length_b     9.12852
_cell_length_c     7.41152
_cell_angle_alpha  66.08606
_cell_angle_beta   113.91394
_cell_angle_gamma  146.41881
_cell_volume       309.47332
_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 0.83463 0.16537 0.58472 1.00000
  Tb2 Tb 0.16537 0.83463 0.41528 1.00000
  Nd1 Nd 0.16810 0.83190 0.91805 1.00000
  Nd2 Nd 0.49747 0.50253 0.24743 1.00000
  Nd3 Nd 0.83190 0.16810 0.08195 1.00000
  Nd4 Nd 0.50253 0.49747 0.75257 1.00000
  Ag1 Ag 0.66956 0.33044 0.18728 1.00000
  Ag2 Ag 0.33042 0.66958 0.34822 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.33044 0.66956 0.81272 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Ag6 Ag 0.66958 0.33042 0.65178 1.00000
获取直接链接