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Rb3Ce2NdTe6

Alexandria ALEX

Alex-ID: agm034166558 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb3Ce2NdTe6
Alex-ID
agm034166558
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
486.53
ų
晶胞参数 a
11.1440
Å
晶胞参数 b
11.1440
Å
晶胞参数 c
10.1122
Å
α 角
71.06
°
β 角
71.06
°
γ 角
24.25
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Ce2NdTe6
Rb
3.00 · 25.0%
Ce
2.00 · 16.7%
Nd
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0003
eV/atom
形成能
-1.3610
eV/atom
校正后总能量
-54.7247
eV
原始总能量
-54.7247
eV

电子结构

间接带隙
0.0834
eV
直接带隙
0.0863
eV
费米能级态密度
12.8681
总磁矩
2.0095
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Rb3Ce2NdTe6

计算时间

2024-11-08 18:47:28.742509

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: agm034166558).

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 agm034166558
data_agm034166558
_cell_length_a     11.14405
_cell_length_b     11.14405
_cell_length_c     10.11218
_cell_angle_alpha  71.05837
_cell_angle_beta   71.05837
_cell_angle_gamma  24.24970
_cell_volume       486.52934
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.16675 0.16675 0.16727 1.00000
  Rb3 Rb 0.83325 0.83325 0.83273 1.00000
  Ce1 Ce 0.16618 0.16618 0.66771 1.00000
  Ce2 Ce 0.83382 0.83382 0.33229 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.65608 0.65608 0.89259 1.00000
  Te2 Te 0.32309 0.32309 0.55737 1.00000
  Te3 Te 0.34392 0.34392 0.10741 1.00000
  Te4 Te 0.99040 0.99040 0.22399 1.00000
  Te5 Te 0.00960 0.00960 0.77601 1.00000
  Te6 Te 0.67691 0.67691 0.44263 1.00000
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