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AlTcMo

Alexandria ALEX

Alex-ID: agm003802407 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
AlTcMo
Alex-ID
agm003802407
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
45.32
ų
Cell a
6.8558
Å
Cell b
6.6583
Å
Cell c
2.7370
Å
α angle
82.40
°
β angle
74.29
°
γ angle
23.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTcMo
Mo
1.00 · 33.3%
Tc
1.00 · 33.3%
Al
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2700
eV/atom
Formation energy
-0.0777
eV/atom
Corrected total energy
-25.1756
eV
Raw total energy
-25.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_18_spg42

Decomposition

Al2Tc AlTc2 AlMo3

Computed at

2022-04-26 13:08:58

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: agm003802407).

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 agm003802407
data_agm003802407
_cell_length_a     6.85579
_cell_length_b     6.65834
_cell_length_c     2.73698
_cell_angle_alpha  82.39648
_cell_angle_beta   74.29321
_cell_angle_gamma  23.31030
_cell_volume       45.32093
_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
  Mo1 Mo 0.33199 0.33199 0.66801 1.00000
  Tc1 Tc 0.66587 0.66587 0.33413 1.00000
  Al1 Al 0.00214 0.00214 0.99786 1.00000
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