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Tb16Mg3AlPd4

Alexandria ALEX

Alex-ID: agm020906875 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Tb16Mg3AlPd4
Alex-ID
agm020906875
元素数
4
位点数
24
空间群
R3m (#160)
晶系
trigonal
体积
659.50
ų
晶胞参数 a
9.7601
Å
晶胞参数 b
9.7601
Å
晶胞参数 c
9.7601
Å
α 角
60.14
°
β 角
60.14
°
γ 角
60.14
°

组成

元素组成（原子分数）
组成信息
化学式
Tb16Mg3AlPd4
Tb
16.00 · 66.7%
Mg
3.00 · 12.5%
Al
1.00 · 4.2%
Pd
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3805
eV/atom
校正后总能量
-112.5493
eV
原始总能量
-112.5493
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
25.2179
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Tb16Mg3AlPd4

计算时间

2024-10-14 07:37:19.591086

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: agm020906875).

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 agm020906875
data_agm020906875
_cell_length_a     9.76009
_cell_length_b     9.76009
_cell_length_c     9.76009
_cell_angle_alpha  60.13960
_cell_angle_beta   60.13960
_cell_angle_gamma  60.13960
_cell_volume       659.50394
_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 0.07018 0.43330 0.43330 1.00000
  Tb2 Tb 0.43330 0.07018 0.43330 1.00000
  Tb3 Tb 0.43330 0.43330 0.07018 1.00000
  Tb4 Tb 0.43354 0.06658 0.06658 1.00000
  Tb5 Tb 0.06658 0.43354 0.06658 1.00000
  Tb6 Tb 0.06658 0.06658 0.43354 1.00000
  Tb7 Tb 0.18890 0.81121 0.81121 1.00000
  Tb8 Tb 0.81121 0.18890 0.81121 1.00000
  Tb9 Tb 0.81121 0.81121 0.18890 1.00000
  Tb10 Tb 0.80645 0.19258 0.19258 1.00000
  Tb11 Tb 0.19258 0.80645 0.19258 1.00000
  Tb12 Tb 0.19258 0.19258 0.80645 1.00000
  Tb13 Tb 0.64984 0.64984 0.64984 1.00000
  Tb14 Tb 0.64653 0.64653 0.05698 1.00000
  Tb15 Tb 0.64653 0.05698 0.64653 1.00000
  Tb16 Tb 0.05698 0.64653 0.64653 1.00000
  Mg1 Mg 0.42024 0.42024 0.73469 1.00000
  Mg2 Mg 0.42024 0.73469 0.42024 1.00000
  Mg3 Mg 0.73469 0.42024 0.42024 1.00000
  Al1 Al 0.41805 0.41805 0.41805 1.00000
  Pd1 Pd 0.85564 0.85564 0.85564 1.00000
  Pd2 Pd 0.85708 0.85708 0.43070 1.00000
  Pd3 Pd 0.85708 0.43070 0.85708 1.00000
  Pd4 Pd 0.43070 0.85708 0.85708 1.00000
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