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Tb2ErTc

Alexandria ALEX

Alex-ID: agm069670940 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Tb2ErTc
Alex-ID
agm069670940
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
851.51
ų
晶胞参数 a
6.2487
Å
晶胞参数 b
9.2028
Å
晶胞参数 c
14.8076
Å
α 角
90.00
°
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
Tb2ErTc
Tb
16.00 · 50.0%
Er
8.00 · 25.0%
Tc
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-0.1022
eV/atom
校正后总能量
-196.8167
eV
原始总能量
-196.8167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.2503
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2_547_spg62

分解产物

TbEr2Tc Tb3Tc

计算时间

2025-01-07 04:46:12

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: agm069670940).

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 agm069670940
data_agm069670940
_cell_length_a     6.24866
_cell_length_b     9.20281
_cell_length_c     14.80756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       851.51187
_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 0.93761 0.06493 0.71261 1.00000
  Tb2 Tb 0.43761 0.93507 0.78739 1.00000
  Tb3 Tb 0.06239 0.56493 0.28739 1.00000
  Tb4 Tb 0.56239 0.43507 0.21261 1.00000
  Tb5 Tb 0.06239 0.93507 0.28739 1.00000
  Tb6 Tb 0.56239 0.06493 0.21261 1.00000
  Tb7 Tb 0.93761 0.43507 0.71261 1.00000
  Tb8 Tb 0.43761 0.56493 0.78739 1.00000
  Tb9 Tb 0.24255 0.56397 0.53556 1.00000
  Tb10 Tb 0.74255 0.43603 0.96444 1.00000
  Tb11 Tb 0.75745 0.06397 0.46444 1.00000
  Tb12 Tb 0.25745 0.93603 0.03556 1.00000
  Tb13 Tb 0.75745 0.43603 0.46444 1.00000
  Tb14 Tb 0.25745 0.56397 0.03556 1.00000
  Tb15 Tb 0.24255 0.93603 0.53556 1.00000
  Tb16 Tb 0.74255 0.06397 0.96444 1.00000
  Er1 Er 0.46675 0.25000 0.64655 1.00000
  Er2 Er 0.96675 0.75000 0.85345 1.00000
  Er3 Er 0.53325 0.75000 0.35345 1.00000
  Er4 Er 0.03325 0.25000 0.14655 1.00000
  Er5 Er 0.22786 0.25000 0.89322 1.00000
  Er6 Er 0.72786 0.75000 0.60678 1.00000
  Er7 Er 0.77214 0.75000 0.10678 1.00000
  Er8 Er 0.27214 0.25000 0.39322 1.00000
  Tc1 Tc 0.64282 0.25000 0.81683 1.00000
  Tc2 Tc 0.14282 0.75000 0.68317 1.00000
  Tc3 Tc 0.35718 0.75000 0.18317 1.00000
  Tc4 Tc 0.85718 0.25000 0.31683 1.00000
  Tc5 Tc 0.07265 0.25000 0.56142 1.00000
  Tc6 Tc 0.57265 0.75000 0.93858 1.00000
  Tc7 Tc 0.92735 0.75000 0.43858 1.00000
  Tc8 Tc 0.42735 0.25000 0.06142 1.00000
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