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Ac(Tb4Nd3)2

Alexandria ALEX

Alex-ID: agm003699366 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ac(Tb4Nd3)2
Alex-ID
agm003699366
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
518.79
ų
晶胞参数 a
9.3950
Å
晶胞参数 b
9.3950
Å
晶胞参数 c
8.6881
Å
α 角
57.27
°
β 角
57.27
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac(Tb4Nd3)2
Ac
1.00 · 6.7%
Tb
8.00 · 53.3%
Nd
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1676
eV/atom
形成能
0.1637
eV/atom
校正后总能量
-67.3457
eV
原始总能量
-67.3457
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
21.5029
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_108_spg148

分解产物

Tb5Nd3 Ac Nd

计算时间

2022-04-13 12:53:09.421966

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: agm003699366).

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 agm003699366
data_agm003699366
_cell_length_a     9.39499
_cell_length_b     9.39499
_cell_length_c     8.68811
_cell_angle_alpha  57.27001
_cell_angle_beta   57.27001
_cell_angle_gamma  60.00000
_cell_volume       518.78927
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.35364 0.22553 0.50411 1.00000
  Tb2 Tb 0.77447 0.08328 0.49589 1.00000
  Tb3 Tb 0.08328 0.64636 0.49589 1.00000
  Tb4 Tb 0.57030 0.57030 0.28909 1.00000
  Tb5 Tb 0.42970 0.42970 0.71091 1.00000
  Tb6 Tb 0.91672 0.35364 0.50411 1.00000
  Tb7 Tb 0.22553 0.91672 0.50411 1.00000
  Tb8 Tb 0.64636 0.77447 0.49589 1.00000
  Nd1 Nd 0.45031 0.89379 0.92471 1.00000
  Nd2 Nd 0.10621 0.26882 0.07529 1.00000
  Nd3 Nd 0.26882 0.54969 0.07529 1.00000
  Nd4 Nd 0.73118 0.45031 0.92471 1.00000
  Nd5 Nd 0.89379 0.73118 0.92471 1.00000
  Nd6 Nd 0.54969 0.10621 0.07529 1.00000
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