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CrTcMo

Alexandria ALEX

Alex-ID: agm069775293 · Space group: Imma (#74)

Basic Information

Formula
CrTcMo
Alex-ID
agm069775293
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
86.10
ų
Cell a
4.9354
Å
Cell b
4.9354
Å
Cell c
4.9354
Å
α angle
120.62
°
β angle
117.50
°
γ angle
91.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTcMo
Cr
2.00 · 33.3%
Tc
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-60.9478
eV
Raw total energy
-60.9478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2315_spg44

Decomposition

Cr Tc Mo

Computed at

2024-10-21 16:49:45.654728

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: agm069775293).

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 agm069775293
data_agm069775293
_cell_length_a     4.93543
_cell_length_b     4.93543
_cell_length_c     4.93543
_cell_angle_alpha  120.61831
_cell_angle_beta   117.49749
_cell_angle_gamma  91.66031
_cell_volume       86.10238
_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 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.36426 0.11426 0.25000 1.00000
  Mo2 Mo 0.63574 0.88574 0.75000 1.00000
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