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Ca3Tb5Pt

Alexandria ALEX

Alex-ID: agm072687134 · 空间群: C2 (#5)

基础信息

化学式
Ca3Tb5Pt
Alex-ID
agm072687134
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
300.99
ų
晶胞参数 a
6.5149
Å
晶胞参数 b
6.5168
Å
晶胞参数 c
8.4566
Å
α 角
103.94
°
β 角
104.19
°
γ 角
111.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Tb5Pt
Ca
3.00 · 33.3%
Tb
5.00 · 55.6%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1414
eV/atom
形成能
-0.1662
eV/atom
校正后总能量
-36.7515
eV
原始总能量
-36.7515
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
13.0857
总磁矩
0.0013
μB

其他信息

原型 ID

AB3C5_1100_spg1

分解产物

Tb3Pt Ca Tb

计算时间

2024-09-23 19:34:55.590950

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: agm072687134).

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 agm072687134
data_agm072687134
_cell_length_a     6.51488
_cell_length_b     6.51685
_cell_length_c     8.45660
_cell_angle_alpha  103.93851
_cell_angle_beta   104.18560
_cell_angle_gamma  111.61231
_cell_volume       300.98656
_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 0.18171 0.64784 0.99595 1.00000
  Ca2 Ca 0.65213 0.18589 0.00427 1.00000
  Ca3 Ca 0.45175 0.95151 0.50015 1.00000
  Tb1 Tb 0.95169 0.45177 0.50007 1.00000
  Tb2 Tb 0.05471 0.05987 0.71378 1.00000
  Tb3 Tb 0.83053 0.82428 0.25896 1.00000
  Tb4 Tb 0.56588 0.57187 0.74132 1.00000
  Tb5 Tb 0.34573 0.34047 0.28627 1.00000
  Pt1 Pt 0.96562 0.96556 0.00005 1.00000
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