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Tb5PrSm3

Alexandria ALEX

Alex-ID: agm005960992 · 空间群: C2/c (#15)

基础信息

化学式
Tb5PrSm3
Alex-ID
agm005960992
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
612.87
ų
晶胞参数 a
6.1191
Å
晶胞参数 b
11.0833
Å
晶胞参数 c
11.5771
Å
α 角
124.11
°
β 角
90.00
°
γ 角
106.02
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5PrSm3
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Sm
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.3122
eV/atom
形成能
0.3079
eV/atom
校正后总能量
-78.6897
eV
原始总能量
-78.6897
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
25.2327
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_368_spg15

分解产物

Tb4PrSm3 Tb5Pr Tb2Sm

计算时间

2023-08-01 08:10:04.639902

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: agm005960992).

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 agm005960992
data_agm005960992
_cell_length_a     6.11906
_cell_length_b     11.08333
_cell_length_c     11.57712
_cell_angle_alpha  124.11218
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02447
_cell_volume       612.86543
_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 0.40528 0.00000 0.75000 1.00000
  Tb2 Tb 0.61837 0.64076 0.97892 1.00000
  Tb3 Tb 0.81723 0.27892 0.13854 1.00000
  Tb4 Tb 0.38163 0.35924 0.02108 1.00000
  Tb5 Tb 0.53830 0.72108 0.36146 1.00000
  Tb6 Tb 0.59472 0.00000 0.25000 1.00000
  Tb7 Tb 0.02239 0.64076 0.47892 1.00000
  Tb8 Tb 0.97761 0.35924 0.52108 1.00000
  Tb9 Tb 0.46170 0.27892 0.63854 1.00000
  Tb10 Tb 0.18277 0.72108 0.86146 1.00000
  Pr1 Pr 0.88855 0.00000 0.75000 1.00000
  Pr2 Pr 0.11145 0.00000 0.25000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.39687 0.36652 0.32775 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.60313 0.63348 0.67225 1.00000
  Sm5 Sm 0.96965 0.36652 0.82775 1.00000
  Sm6 Sm 0.03035 0.63348 0.17225 1.00000
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