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CrTc3Mo2

Alexandria ALEX

Alex-ID: agm034006492 · Space group: Cmmm (#65)

Basic Information

Formula
CrTc3Mo2
Alex-ID
agm034006492
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.54
ų
Cell a
6.8729
Å
Cell b
6.8729
Å
Cell c
3.1088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTc3Mo2
Cr
1.00 · 16.7%
Tc
3.00 · 50.0%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-61.8661
eV
Raw total energy
-61.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.1632
Total magnetisation
1.8740
μB

Additional Information

Prototype ID

AB2C3_414_spg10

Decomposition

Cr Tc Mo

Computed at

2024-10-21 16:30:51.575055

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: agm034006492).

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 agm034006492
data_agm034006492
_cell_length_a     6.87288
_cell_length_b     6.87288
_cell_length_c     3.10879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.91852
_cell_volume       88.54226
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.16665 0.83335 0.50000 1.00000
  Tc3 Tc 0.83335 0.16665 0.50000 1.00000
  Mo1 Mo 0.66247 0.33753 0.00000 1.00000
  Mo2 Mo 0.33753 0.66247 0.00000 1.00000
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