Tb12YEr2

Alexandria ALEX

Alex-ID: agm005776474 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb12YEr2

Alex-ID

agm005776474

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

965.00

Å³

晶胞参数 a

6.7546

晶胞参数 b

6.7546

晶胞参数 c

23.4313

α 角

87.61

β 角

92.39

γ 角

64.88

组成

元素组成（原子分数）

组成信息

化学式

Tb12YEr2

24.00 · 80.0%

2.00 · 6.7%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0782

eV/atom

形成能

0.0744

eV/atom

校正后总能量

-140.1207

原始总能量

-140.1207

电子结构

间接带隙

0.0000

直接带隙

0.0028

费米能级态密度

48.7666

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_80_spg65

分解产物

Tb5Er4 Tb5Y Tb5Er

计算时间

2023-07-19 05:25:41.474777

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: agm005776474).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005776474
data_agm005776474
_cell_length_a     6.75461
_cell_length_b     6.75461
_cell_length_c     23.43127
_cell_angle_alpha  87.60779
_cell_angle_beta   92.39222
_cell_angle_gamma  64.87989
_cell_volume       964.99988
_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 0.70065 0.29917 0.80677 1.00000
  Tb2 Tb 0.20083 0.79935 0.80677 1.00000
  Tb3 Tb 0.71334 0.78666 0.85258 1.00000
  Tb4 Tb 0.48226 0.51774 0.93357 1.00000
  Tb5 Tb 0.08028 0.91978 0.32146 1.00000
  Tb6 Tb 0.01774 0.98226 0.06643 1.00000
  Tb7 Tb 0.63936 0.36012 0.55791 1.00000
  Tb8 Tb 0.58022 0.41972 0.32146 1.00000
  Tb9 Tb 0.21314 0.28686 0.85257 1.00000
  Tb10 Tb 0.78666 0.71334 0.14742 1.00000
  Tb11 Tb 0.14430 0.35570 0.57523 1.00000
  Tb12 Tb 0.86064 0.13988 0.44209 1.00000
  Tb13 Tb 0.91978 0.08028 0.67854 1.00000
  Tb14 Tb 0.35570 0.14430 0.42477 1.00000
  Tb15 Tb 0.28686 0.21314 0.14743 1.00000
  Tb16 Tb 0.85513 0.64487 0.42473 1.00000
  Tb17 Tb 0.64487 0.85513 0.57527 1.00000
  Tb18 Tb 0.79935 0.20083 0.19323 1.00000
  Tb19 Tb 0.13988 0.86064 0.55791 1.00000
  Tb20 Tb 0.41972 0.58022 0.67854 1.00000
  Tb21 Tb 0.98226 0.01774 0.93357 1.00000
  Tb22 Tb 0.29917 0.70065 0.19323 1.00000
  Tb23 Tb 0.36012 0.63936 0.44209 1.00000
  Tb24 Tb 0.51774 0.48226 0.06643 1.00000
  Y1 Y 0.49998 0.00002 0.99993 1.00000
  Y2 Y 0.00002 0.49998 0.00007 1.00000
  Er1 Er 0.57070 0.92930 0.28501 1.00000
  Er2 Er 0.07064 0.42936 0.28511 1.00000
  Er3 Er 0.92930 0.57070 0.71499 1.00000
  Er4 Er 0.42936 0.07064 0.71489 1.00000

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