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AcTbY5

Alexandria ALEX

Alex-ID: agm005756403 · 空间群: C2/c (#15)

基础信息

化学式
AcTbY5
Alex-ID
agm005756403
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
495.65
ų
晶胞参数 a
7.0920
Å
晶胞参数 b
8.6520
Å
晶胞参数 c
8.6519
Å
α 角
98.84
°
β 角
102.30
°
γ 角
102.30
°

组成

元素组成(原子分数)
组成信息
化学式
AcTbY5
Ac
2.00 · 14.3%
Tb
2.00 · 14.3%
Y
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.2052
eV/atom
形成能
0.2019
eV/atom
校正后总能量
-79.2855
eV
原始总能量
-79.2855
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
22.0651
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_381_spg15

分解产物

TbY15 Tb2Y7 Ac

计算时间

2023-07-15 09:05:11.125661

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: agm005756403).

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 agm005756403
data_agm005756403
_cell_length_a     7.09205
_cell_length_b     8.65195
_cell_length_c     8.65195
_cell_angle_alpha  98.84131
_cell_angle_beta   102.30066
_cell_angle_gamma  102.30065
_cell_volume       495.64540
_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 0.75000 0.34566 0.15434 1.00000
  Ac2 Ac 0.25000 0.65434 0.84566 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.53339 0.89741 0.65469 1.00000
  Y2 Y 0.63994 0.77751 0.23406 1.00000
  Y3 Y 0.03339 0.15469 0.39741 1.00000
  Y4 Y 0.75000 0.61172 0.88828 1.00000
  Y5 Y 0.86006 0.26594 0.72249 1.00000
  Y6 Y 0.13994 0.73406 0.27751 1.00000
  Y7 Y 0.25000 0.38828 0.11172 1.00000
  Y8 Y 0.96661 0.84531 0.60259 1.00000
  Y9 Y 0.36006 0.22249 0.76594 1.00000
  Y10 Y 0.46661 0.10259 0.34531 1.00000
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