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Na3Ce(ErTe2)4

Alexandria ALEX

Alex-ID: agm044359205 · 空间群: R-3m (#166)

基础信息

化学式
Na3Ce(ErTe2)4
Alex-ID
agm044359205
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
493.41
ų
晶胞参数 a
8.9740
Å
晶胞参数 b
8.9740
Å
晶胞参数 c
8.9740
Å
α 角
58.49
°
β 角
58.49
°
γ 角
58.49
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Ce(ErTe2)4
Na
3.00 · 18.8%
Ce
1.00 · 6.3%
Er
4.00 · 25.0%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-1.2923
eV/atom
校正后总能量
-73.9519
eV
原始总能量
-73.9519
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
10.9988
总磁矩
1.4823
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ce3ErTe4 NaErTe2 ErTe

计算时间

2025-02-02 10:12:47

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: agm044359205).

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 agm044359205
data_agm044359205
_cell_length_a     8.97398
_cell_length_b     8.97398
_cell_length_c     8.97398
_cell_angle_alpha  58.49356
_cell_angle_beta   58.49356
_cell_angle_gamma  58.49356
_cell_volume       493.41253
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25520 0.25520 0.75211 1.00000
  Te2 Te 0.75211 0.25520 0.25520 1.00000
  Te3 Te 0.24449 0.24449 0.24449 1.00000
  Te4 Te 0.25520 0.75211 0.25520 1.00000
  Te5 Te 0.74480 0.24789 0.74480 1.00000
  Te6 Te 0.75551 0.75551 0.75551 1.00000
  Te7 Te 0.24789 0.74480 0.74480 1.00000
  Te8 Te 0.74480 0.74480 0.24789 1.00000
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