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Tb14NdSc

Alexandria ALEX

Alex-ID: agm005776264 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Tb14NdSc
Alex-ID
agm005776264
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
505.13
ų
晶胞参数 a
7.1311
Å
晶胞参数 b
7.1311
Å
晶胞参数 c
11.4790
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.08
°

组成

元素组成（原子分数）
组成信息
化学式
Tb14NdSc
Tb
14.00 · 87.5%
Nd
1.00 · 6.3%
Sc
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
0.0094
eV/atom
校正后总能量
-75.8054
eV
原始总能量
-75.8054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0185
eV
费米能级态密度
18.8455
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_20_spg38

分解产物

Tb Tb5Nd Sc

计算时间

2023-07-19 03:49:54.425119

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: agm005776264).

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 agm005776264
data_agm005776264
_cell_length_a     7.13115
_cell_length_b     7.13115
_cell_length_c     11.47896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.07865
_cell_volume       505.13490
_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 0.04241 0.95759 0.00000 1.00000
  Tb2 Tb 0.54156 0.45844 0.00000 1.00000
  Tb3 Tb 0.20623 0.29058 0.50000 1.00000
  Tb4 Tb 0.04264 0.45973 0.00000 1.00000
  Tb5 Tb 0.70942 0.79377 0.50000 1.00000
  Tb6 Tb 0.54027 0.95736 0.00000 1.00000
  Tb7 Tb 0.37359 0.12286 0.74810 1.00000
  Tb8 Tb 0.37359 0.12286 0.25190 1.00000
  Tb9 Tb 0.87714 0.62641 0.74810 1.00000
  Tb10 Tb 0.87714 0.62641 0.25190 1.00000
  Tb11 Tb 0.37381 0.62619 0.74651 1.00000
  Tb12 Tb 0.37381 0.62619 0.25349 1.00000
  Tb13 Tb 0.87533 0.12467 0.75303 1.00000
  Tb14 Tb 0.87533 0.12467 0.24697 1.00000
  Nd1 Nd 0.70958 0.29042 0.50000 1.00000
  Sc1 Sc 0.20818 0.79182 0.50000 1.00000
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