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AcTb3(NdTe2)4

Alexandria ALEX

Alex-ID: agm004734412 · 空间群: R-3m (#166)

基础信息

化学式
AcTb3(NdTe2)4
Alex-ID
agm004734412
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
510.77
ų
晶胞参数 a
8.9486
Å
晶胞参数 b
8.9963
Å
晶胞参数 c
8.9514
Å
α 角
119.85
°
β 角
119.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcTb3(NdTe2)4
Ac
1.00 · 6.3%
Tb
3.00 · 18.8%
Nd
4.00 · 25.0%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-1.3707
eV/atom
校正后总能量
-84.1589
eV
原始总能量
-84.1589
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.2517
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

TbNdTe2 AcTe NdTe

计算时间

2023-02-05 19:44:49.896363

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: agm004734412).

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 agm004734412
data_agm004734412
_cell_length_a     8.94858
_cell_length_b     8.99631
_cell_length_c     8.95138
_cell_angle_alpha  119.85282
_cell_angle_beta   119.98966
_cell_angle_gamma  90.00000
_cell_volume       510.76790
_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 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25475 0.74708 0.99233 1.00000
  Te2 Te 0.25475 0.74707 0.50949 1.00000
  Te3 Te 0.25368 0.26103 0.50736 1.00000
  Te4 Te 0.73759 0.74708 0.99233 1.00000
  Te5 Te 0.26241 0.25292 0.00767 1.00000
  Te6 Te 0.74632 0.73897 0.49264 1.00000
  Te7 Te 0.74525 0.25293 0.49051 1.00000
  Te8 Te 0.74525 0.25292 0.00767 1.00000
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