CaTb(H3Au)2

Alexandria ALEX

Alex-ID: agm007465055 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CaTb(H3Au)2

Alex-ID

agm007465055

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

258.83

Å³

晶胞参数 a

6.3352

晶胞参数 b

6.3352

晶胞参数 c

6.5018

α 角

85.70

β 角

94.30

γ 角

94.36

组成

元素组成（原子分数）

组成信息

化学式

CaTb(H3Au)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1663

eV/atom

形成能

-0.3564

eV/atom

校正后总能量

-72.3834

原始总能量

-72.3834

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4506

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

CaH10 TbH3 CaH2 Ca2Au7

计算时间

2025-05-27 01:16:59

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: agm007465055).

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 agm007465055
data_agm007465055
_cell_length_a     6.33518
_cell_length_b     6.33518
_cell_length_c     6.50177
_cell_angle_alpha  85.70026
_cell_angle_beta   94.29974
_cell_angle_gamma  94.36017
_cell_volume       258.82714
_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 0.15690 0.15690 0.75000 1.00000
  Ca2 Ca 0.84310 0.84310 0.25000 1.00000
  Tb1 Tb 0.66271 0.66271 0.75000 1.00000
  Tb2 Tb 0.33729 0.33729 0.25000 1.00000
  H1 H 0.64442 0.87891 0.96864 1.00000
  H2 H 0.87891 0.64442 0.53136 1.00000
  H3 H 0.35558 0.12109 0.03136 1.00000
  H4 H 0.12109 0.35558 0.46864 1.00000
  H5 H 0.02771 0.16609 0.10536 1.00000
  H6 H 0.16609 0.02771 0.39464 1.00000
  H7 H 0.97229 0.83391 0.89464 1.00000
  H8 H 0.83391 0.97229 0.60536 1.00000
  H9 H 0.48796 0.34939 0.61064 1.00000
  H10 H 0.34939 0.48796 0.88936 1.00000
  H11 H 0.51204 0.65061 0.38936 1.00000
  H12 H 0.65061 0.51204 0.11064 1.00000
  Au1 Au 0.84173 0.34390 0.09745 1.00000
  Au2 Au 0.34390 0.84173 0.40255 1.00000
  Au3 Au 0.15827 0.65610 0.90255 1.00000
  Au4 Au 0.65610 0.15827 0.59745 1.00000

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