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Ac3Tb8Sm

Alexandria ALEX

Alex-ID: agm006014792 · 空间群: Immm (#71)

基础信息

化学式
Ac3Tb8Sm
Alex-ID
agm006014792
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
452.23
ų
晶胞参数 a
8.9371
Å
晶胞参数 b
8.9371
Å
晶胞参数 c
8.9371
Å
α 角
99.26
°
β 角
137.07
°
γ 角
96.14
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Tb8Sm
Ac
3.00 · 25.0%
Tb
8.00 · 66.7%
Sm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2480
eV/atom
形成能
0.2466
eV/atom
校正后总能量
-51.1484
eV
原始总能量
-51.1484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
16.2629
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_277_spg71

分解产物

Tb5Sm Ac Tb

计算时间

2023-09-12 17:25:07

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: agm006014792).

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 agm006014792
data_agm006014792
_cell_length_a     8.93709
_cell_length_b     8.93711
_cell_length_c     8.93709
_cell_angle_alpha  99.25732
_cell_angle_beta   137.07274
_cell_angle_gamma  96.13737
_cell_volume       452.22672
_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
  Ac1 Ac 0.50000 0.75467 0.25467 1.00000
  Ac2 Ac 0.50000 0.24533 0.74533 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.49380 0.24087 0.25289 1.00000
  Tb2 Tb 0.50620 0.75909 0.74707 1.00000
  Tb3 Tb 0.01202 0.75913 0.25293 1.00000
  Tb4 Tb 0.98798 0.24091 0.74711 1.00000
  Tb5 Tb 0.17640 0.42489 0.24855 1.00000
  Tb6 Tb 0.82360 0.07215 0.24849 1.00000
  Tb7 Tb 0.82366 0.57511 0.75151 1.00000
  Tb8 Tb 0.17634 0.92785 0.75145 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
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