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CaTcH6

Alexandria ALEX

Alex-ID: agm079356833 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CaTcH6
Alex-ID
agm079356833
Elements
3
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
68.39
ų
Cell a
4.1193
Å
Cell b
4.1193
Å
Cell c
4.1193
Å
α angle
82.84
°
β angle
82.84
°
γ angle
82.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTcH6
Ca
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2683
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-32.4958
eV
Raw total energy
-32.4958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_3_spg12

Decomposition

CaH10 Ca2TcH10 Tc4H3

Computed at

2025-06-25 18:07:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079356833).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm079356833
data_agm079356833
_cell_length_a     4.11927
_cell_length_b     4.11927
_cell_length_c     4.11927
_cell_angle_alpha  82.84337
_cell_angle_beta   82.84337
_cell_angle_gamma  82.84337
_cell_volume       68.38879
_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 0.98160 0.98160 0.98160 1.00000
  Tc1 Tc 0.42602 0.42602 0.42602 1.00000
  H1 H 0.30330 0.04549 0.44570 1.00000
  H2 H 0.70906 0.09300 0.48776 1.00000
  H3 H 0.04549 0.44570 0.30330 1.00000
  H4 H 0.09300 0.48776 0.70906 1.00000
  H5 H 0.48776 0.70906 0.09300 1.00000
  H6 H 0.44570 0.30330 0.04549 1.00000
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