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CrTcRh4

Alexandria ALEX

Alex-ID: agm005753569 · Space group: Amm2 (#38)

Basic Information

Formula
CrTcRh4
Alex-ID
agm005753569
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
82.57
ų
Cell a
2.7141
Å
Cell b
4.3138
Å
Cell c
7.1843
Å
α angle
90.00
°
β angle
101.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTcRh4
Cr
1.00 · 16.7%
Tc
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-50.1874
eV
Raw total energy
-50.1874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7527
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC4_1428_spg38

Decomposition

CrRh3 TcRh

Computed at

2023-07-28 03:18:32.859835

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: agm005753569).

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 agm005753569
data_agm005753569
_cell_length_a     2.71412
_cell_length_b     4.31384
_cell_length_c     7.18428
_cell_angle_alpha  89.99940
_cell_angle_beta   100.99994
_cell_angle_gamma  90.00002
_cell_volume       82.57007
_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
  Cr1 Cr 0.61670 0.00269 0.47749 1.00000
  Tc1 Tc 0.39048 0.50274 0.02781 1.00000
  Rh1 Rh 0.27658 0.00272 0.79808 1.00000
  Rh2 Rh 0.95205 0.00271 0.14781 1.00000
  Rh3 Rh 0.05888 0.50269 0.36521 1.00000
  Rh4 Rh 0.72427 0.50273 0.69477 1.00000
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