导航

HEAS Data Platform · 材料科学计算数据库

Tb5CeNdDy2

Alexandria ALEX

Alex-ID: agm005166013 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tb5CeNdDy2
Alex-ID
agm005166013
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
593.06
ų
晶胞参数 a
5.7213
Å
晶胞参数 b
11.1577
Å
晶胞参数 c
9.6115
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.86
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5CeNdDy2
Tb
10.00 · 55.6%
Ce
2.00 · 11.1%
Nd
2.00 · 11.1%
Dy
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1789
eV/atom
形成能
0.1746
eV/atom
校正后总能量
-83.0081
eV
原始总能量
-83.0081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
32.0166
总磁矩
1.6013
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

TbDy5 Tb5Dy Tb5Nd3 Ce

计算时间

2023-01-21 09:33:57.402872

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: agm005166013).

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 agm005166013
data_agm005166013
_cell_length_a     5.72135
_cell_length_b     11.15771
_cell_length_c     9.61150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.85570
_cell_volume       593.06172
_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 0.39389 0.78779 0.04071 1.00000
  Tb2 Tb 0.73344 0.46688 0.83344 1.00000
  Tb3 Tb 0.47112 0.94224 0.74613 1.00000
  Tb4 Tb 0.30623 0.61246 0.71572 1.00000
  Tb5 Tb 0.98743 0.97487 0.51427 1.00000
  Tb6 Tb 0.60611 0.21221 0.54071 1.00000
  Tb7 Tb 0.26656 0.53312 0.33344 1.00000
  Tb8 Tb 0.52888 0.05776 0.24613 1.00000
  Tb9 Tb 0.69377 0.38754 0.21572 1.00000
  Tb10 Tb 0.01257 0.02513 0.01427 1.00000
  Ce1 Ce 0.80586 0.61173 0.52286 1.00000
  Ce2 Ce 0.19414 0.38827 0.02286 1.00000
  Nd1 Nd 0.59693 0.19386 0.92348 1.00000
  Nd2 Nd 0.40307 0.80614 0.42348 1.00000
  Dy1 Dy 0.88670 0.77341 0.82266 1.00000
  Dy2 Dy 0.13670 0.27339 0.70471 1.00000
  Dy3 Dy 0.11330 0.22659 0.32266 1.00000
  Dy4 Dy 0.86330 0.72661 0.20471 1.00000
获取直接链接