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CaTcH6

Alexandria ALEX

Alex-ID: agm079926366 · 空间群: Pm (#6)

基础信息

化学式
CaTcH6
Alex-ID
agm079926366
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
64.70
ų
晶胞参数 a
3.2489
Å
晶胞参数 b
4.1012
Å
晶胞参数 c
5.2737
Å
α 角
67.03
°
β 角
89.96
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
CaTcH6
Ca
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0943
eV/atom
形成能
-0.2601
eV/atom
校正后总能量
-33.8875
eV
原始总能量
-33.8875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.6195
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_4_spg166

分解产物

CaH10 Ca2TcH10 Tc4H3

计算时间

2025-06-25 18:13:33

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: agm079926366).

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 agm079926366
data_agm079926366
_cell_length_a     3.24888
_cell_length_b     4.10125
_cell_length_c     5.27365
_cell_angle_alpha  67.03433
_cell_angle_beta   89.95747
_cell_angle_gamma  89.99018
_cell_volume       64.69906
_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 0.84349 0.87687 0.98914 1.00000
  Tc1 Tc 0.34371 0.56313 0.56171 1.00000
  H1 H 0.84366 0.78392 0.57982 1.00000
  H2 H 0.34433 0.37776 0.92457 1.00000
  H3 H 0.84368 0.38340 0.52275 1.00000
  H4 H 0.34346 0.46422 0.28387 1.00000
  H5 H 0.34390 0.93625 0.27338 1.00000
  H6 H 0.34378 0.11446 0.61477 1.00000
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