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Ca(Tb3Er)2

Alexandria ALEX

Alex-ID: agm005683299 · 空间群: C2/c (#15)

基础信息

化学式
Ca(Tb3Er)2
Alex-ID
agm005683299
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
594.68
ų
晶胞参数 a
8.5788
Å
晶胞参数 b
8.5788
Å
晶胞参数 c
13.1044
Å
α 角
112.76
°
β 角
112.76
°
γ 角
115.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(Tb3Er)2
Ca
2.00 · 11.1%
Tb
12.00 · 66.7%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2305
eV/atom
形成能
0.2274
eV/atom
校正后总能量
-73.7506
eV
原始总能量
-73.7506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0280
eV
费米能级态密度
25.7179
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1966_spg15

分解产物

Tb5Er4 Tb5Er Ca

计算时间

2023-07-06 20:13:36.709118

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: agm005683299).

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 agm005683299
data_agm005683299
_cell_length_a     8.57878
_cell_length_b     8.57879
_cell_length_c     13.10437
_cell_angle_alpha  112.75723
_cell_angle_beta   112.75705
_cell_angle_gamma  115.84543
_cell_volume       594.68218
_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
  Ca1 Ca 0.84888 0.15112 0.25000 1.00000
  Ca2 Ca 0.15112 0.84888 0.75000 1.00000
  Tb1 Tb 0.32478 0.20931 0.42129 1.00000
  Tb2 Tb 0.79069 0.67522 0.07870 1.00000
  Tb3 Tb 0.67522 0.79069 0.57871 1.00000
  Tb4 Tb 0.20931 0.32478 0.92130 1.00000
  Tb5 Tb 0.42758 0.71396 0.90099 1.00000
  Tb6 Tb 0.28604 0.57242 0.59901 1.00000
  Tb7 Tb 0.57242 0.28604 0.09901 1.00000
  Tb8 Tb 0.71396 0.42758 0.40099 1.00000
  Tb9 Tb 0.26259 0.79895 0.12061 1.00000
  Tb10 Tb 0.20105 0.73741 0.37939 1.00000
  Tb11 Tb 0.73741 0.20105 0.87939 1.00000
  Tb12 Tb 0.79895 0.26259 0.62061 1.00000
  Er1 Er 0.20099 0.29429 0.17222 1.00000
  Er2 Er 0.70571 0.79901 0.32778 1.00000
  Er3 Er 0.79901 0.70571 0.82778 1.00000
  Er4 Er 0.29429 0.20099 0.67222 1.00000
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