导航

HEAS Data Platform · 材料科学计算数据库

Ac5(Tb2Pr)2

Alexandria ALEX

Alex-ID: agm005650199 · 空间群: C2/m (#12)

基础信息

化学式
Ac5(Tb2Pr)2
Alex-ID
agm005650199
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
432.69
ų
晶胞参数 a
3.7705
Å
晶胞参数 b
9.0592
Å
晶胞参数 c
14.9781
Å
α 角
121.24
°
β 角
97.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5(Tb2Pr)2
Ac
5.00 · 45.5%
Tb
4.00 · 36.4%
Pr
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1272
eV/atom
形成能
0.1252
eV/atom
校正后总能量
-47.2619
eV
原始总能量
-47.2619
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.7489
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_175_spg12

分解产物

Tb5Pr3 Tb5Pr Ac

计算时间

2023-06-22 10:40:41.673922

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: agm005650199).

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 agm005650199
data_agm005650199
_cell_length_a     3.77051
_cell_length_b     9.05924
_cell_length_c     14.97808
_cell_angle_alpha  121.23566
_cell_angle_beta   97.23088
_cell_angle_gamma  90.00000
_cell_volume       432.69181
_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 0.18222 0.88866 0.36445 1.00000
  Ac2 Ac 0.81778 0.11134 0.63555 1.00000
  Ac3 Ac 0.13403 0.22014 0.26806 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.86597 0.77986 0.73194 1.00000
  Tb1 Tb 0.72581 0.62218 0.45163 1.00000
  Tb2 Tb 0.03743 0.72715 0.07487 1.00000
  Tb3 Tb 0.27419 0.37782 0.54837 1.00000
  Tb4 Tb 0.96257 0.27285 0.92513 1.00000
  Pr1 Pr 0.58519 0.48199 0.17038 1.00000
  Pr2 Pr 0.41481 0.51801 0.82962 1.00000
获取直接链接