Navigation

HEAS Data Platform · Materials Science Database

CaTcRh2

Alexandria ALEX

Alex-ID: agm002812680 · Space group: I-42d (#122)

Basic Information

Formula
CaTcRh2
Alex-ID
agm002812680
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.61
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
5.9214
Å
α angle
51.71
°
β angle
51.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTcRh2
Ca
2.00 · 25.0%
Rh
4.00 · 50.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6685
eV/atom
Formation energy
0.3285
eV/atom
Corrected total energy
-51.5138
eV
Raw total energy
-51.5138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tc3Rh Ca5Rh2 CaRh2

Computed at

2016-12-20 05:06:53

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: agm002812680).

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 agm002812680
data_agm002812680
_cell_length_a     7.33834
_cell_length_b     7.33834
_cell_length_c     5.92135
_cell_angle_alpha  51.70934
_cell_angle_beta   51.70934
_cell_angle_gamma  90.00000
_cell_volume       153.61078
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.68105 0.12500 0.25000 1.00000
  Rh2 Rh 0.06895 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.31895 0.75000 1.00000
  Rh4 Rh 0.87500 0.93105 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
Get direct link