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Tb2DyBe2Pt7

Alexandria ALEX

Alex-ID: agm032174687 · 空间群: C2/m (#12)

基础信息

化学式
Tb2DyBe2Pt7
Alex-ID
agm032174687
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
210.84
ų
晶胞参数 a
4.0208
Å
晶胞参数 b
4.0208
Å
晶胞参数 c
13.1980
Å
α 角
83.75
°
β 角
83.75
°
γ 角
89.59
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2DyBe2Pt7
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0442
eV/atom
形成能
-1.0059
eV/atom
校正后总能量
-76.0078
eV
原始总能量
-76.0078
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
3.5388
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_201_spg12

分解产物

Tb3Pt5 TbBe2Pt3 Dy2BePt6 DyPt2

计算时间

2024-11-01 14:05:29.617406

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: agm032174687).

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 agm032174687
data_agm032174687
_cell_length_a     4.02082
_cell_length_b     4.02082
_cell_length_c     13.19798
_cell_angle_alpha  83.75196
_cell_angle_beta   83.75196
_cell_angle_gamma  89.59404
_cell_volume       210.84190
_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 0.11385 0.11385 0.65176 1.00000
  Tb2 Tb 0.88615 0.88615 0.34824 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.40796 0.40796 0.25587 1.00000
  Be2 Be 0.59204 0.59204 0.74413 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.64555 0.64555 0.57224 1.00000
  Pt3 Pt 0.35445 0.35445 0.42776 1.00000
  Pt4 Pt 0.55875 0.06000 0.83152 1.00000
  Pt5 Pt 0.06000 0.55875 0.83152 1.00000
  Pt6 Pt 0.94000 0.44125 0.16848 1.00000
  Pt7 Pt 0.44125 0.94000 0.16848 1.00000
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