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AcTb2HoEr

Alexandria ALEX

Alex-ID: agm005010595 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
AcTb2HoEr
Alex-ID
agm005010595
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
340.43
ų
晶胞参数 a
5.8025
Å
晶胞参数 b
9.7855
Å
晶胞参数 c
6.3532
Å
α 角
109.32
°
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
AcTb2HoEr
Ac
2.00 · 20.0%
Tb
4.00 · 40.0%
Ho
2.00 · 20.0%
Er
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0492
eV/atom
形成能
0.0449
eV/atom
校正后总能量
-44.5802
eV
原始总能量
-44.5802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
17.8929
总磁矩
0.0022
μB

其他信息

原型 ID

ABCD2_1555_spg11

分解产物

Tb2HoEr6 Tb2Ho Ac

计算时间

2022-08-05 02:38:05.866885

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: agm005010595).

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 agm005010595
data_agm005010595
_cell_length_a     5.80254
_cell_length_b     9.78554
_cell_length_c     6.35319
_cell_angle_alpha  109.31986
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.42559
_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
  Ac1 Ac 0.25000 0.10684 0.96965 1.00000
  Ac2 Ac 0.75000 0.89316 0.03035 1.00000
  Tb1 Tb 0.75000 0.69606 0.43194 1.00000
  Tb2 Tb 0.25000 0.30394 0.56806 1.00000
  Tb3 Tb 0.75000 0.49674 0.83461 1.00000
  Tb4 Tb 0.25000 0.50326 0.16539 1.00000
  Ho1 Ho 0.25000 0.89244 0.37257 1.00000
  Ho2 Ho 0.75000 0.10756 0.62743 1.00000
  Er1 Er 0.25000 0.68728 0.75670 1.00000
  Er2 Er 0.75000 0.31272 0.24330 1.00000
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