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Tb5CeDyTm2

Alexandria ALEX

Alex-ID: agm005167128 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tb5CeDyTm2
Alex-ID
agm005167128
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
580.61
ų
晶胞参数 a
5.6763
Å
晶胞参数 b
11.0816
Å
晶胞参数 c
9.5488
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.84
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5CeDyTm2
Tb
10.00 · 55.6%
Ce
2.00 · 11.1%
Dy
2.00 · 11.1%
Tm
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1784
eV/atom
形成能
0.1735
eV/atom
校正后总能量
-82.1623
eV
原始总能量
-82.1623
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
30.6348
总磁矩
1.2877
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

TbTm5 Tb5Dy Ce DyTm5

计算时间

2023-01-21 10:57:35.906916

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: agm005167128).

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 agm005167128
data_agm005167128
_cell_length_a     5.67633
_cell_length_b     11.08161
_cell_length_c     9.54881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83966
_cell_volume       580.61378
_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 0.39396 0.78791 0.04365 1.00000
  Tb2 Tb 0.73230 0.46460 0.82946 1.00000
  Tb3 Tb 0.47060 0.94120 0.74738 1.00000
  Tb4 Tb 0.30479 0.60958 0.71168 1.00000
  Tb5 Tb 0.98621 0.97242 0.51175 1.00000
  Tb6 Tb 0.60604 0.21209 0.54365 1.00000
  Tb7 Tb 0.26770 0.53540 0.32946 1.00000
  Tb8 Tb 0.52940 0.05880 0.24738 1.00000
  Tb9 Tb 0.69521 0.39042 0.21168 1.00000
  Tb10 Tb 0.01379 0.02758 0.01175 1.00000
  Ce1 Ce 0.80911 0.61823 0.52156 1.00000
  Ce2 Ce 0.19089 0.38177 0.02156 1.00000
  Dy1 Dy 0.59713 0.19426 0.92662 1.00000
  Dy2 Dy 0.40287 0.80574 0.42662 1.00000
  Tm1 Tm 0.88618 0.77236 0.82313 1.00000
  Tm2 Tm 0.13200 0.26400 0.70873 1.00000
  Tm3 Tm 0.11382 0.22764 0.32313 1.00000
  Tm4 Tm 0.86800 0.73600 0.20873 1.00000
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