TbCe2(ErTe2)3

Alexandria ALEX

Alex-ID: agm046443260 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TbCe2(ErTe2)3

Alex-ID

agm046443260

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

357.41

Å³

晶胞参数 a

7.5279

晶胞参数 b

7.5279

晶胞参数 c

7.7154

α 角

80.64

β 角

99.36

γ 角

59.85

组成

元素组成（原子分数）

组成信息

化学式

TbCe2(ErTe2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0140

eV/atom

形成能

-1.2899

eV/atom

校正后总能量

-64.5173

原始总能量

-64.5173

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

16.9010

总磁矩

2.3421

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

TbCe4Te5 TbTe ErTe

计算时间

2025-03-24 12:32:55

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: agm046443260).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm046443260
data_agm046443260
_cell_length_a     7.52795
_cell_length_b     7.52795
_cell_length_c     7.71542
_cell_angle_alpha  80.63790
_cell_angle_beta   99.36210
_cell_angle_gamma  59.84887
_cell_volume       357.41017
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.33416 0.33416 0.50000 1.00000
  Ce2 Ce 0.66584 0.66584 0.50000 1.00000
  Er1 Er 0.16863 0.16863 0.00000 1.00000
  Er2 Er 0.83137 0.83137 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.41492 0.91365 0.76021 1.00000
  Te2 Te 0.24022 0.75978 0.23713 1.00000
  Te3 Te 0.58508 0.08635 0.23979 1.00000
  Te4 Te 0.08635 0.58508 0.76021 1.00000
  Te5 Te 0.75978 0.24022 0.76287 1.00000
  Te6 Te 0.91365 0.41492 0.23979 1.00000

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