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SmDy2(TmP2)3

Alexandria ALEX

Alex-ID: agm044990029 · 空间群: C2/m (#12)

基础信息

化学式
SmDy2(TmP2)3
Alex-ID
agm044990029
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
270.51
ų
晶胞参数 a
6.9197
Å
晶胞参数 b
6.9197
Å
晶胞参数 c
6.9182
Å
α 角
80.41
°
β 角
80.41
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy2(TmP2)3
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Tm
3.00 · 25.0%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-1.5981
eV/atom
校正后总能量
-78.9819
eV
原始总能量
-78.9819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4251
eV
费米能级态密度
1.7514
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

DyTm3P4 Dy3TmP4 SmP

计算时间

2024-08-24 23:44:51.134077

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: agm044990029).

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 agm044990029
data_agm044990029
_cell_length_a     6.91971
_cell_length_b     6.91971
_cell_length_c     6.91816
_cell_angle_alpha  80.40583
_cell_angle_beta   80.40583
_cell_angle_gamma  119.98732
_cell_volume       270.51190
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.66687 0.33313 0.50000 1.00000
  Dy2 Dy 0.33313 0.66687 0.50000 1.00000
  Tm1 Tm 0.83401 0.16599 0.00000 1.00000
  Tm2 Tm 0.16599 0.83401 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  P1 P 0.57808 0.91471 0.75582 1.00000
  P2 P 0.74852 0.74852 0.24452 1.00000
  P3 P 0.42192 0.08529 0.24418 1.00000
  P4 P 0.91471 0.57808 0.75582 1.00000
  P5 P 0.25148 0.25148 0.75548 1.00000
  P6 P 0.08529 0.42192 0.24418 1.00000
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