Navigation

HEAS Data Platform · Materials Science Database

ZrMo2

Alexandria ALEX

Alex-ID: agm005449549 · Space group: C2/m (#12)

Basic Information

Formula
ZrMo2
Alex-ID
agm005449549
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.65
ų
Cell a
5.4257
Å
Cell b
5.4257
Å
Cell c
6.5589
Å
α angle
73.54
°
β angle
73.54
°
γ angle
34.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMo2
Zr
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-60.2202
eV
Raw total energy
-60.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
6.7872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

ZrMo2

Computed at

2023-03-22 03:49:26.836833

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: agm005449549).

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 agm005449549
data_agm005449549
_cell_length_a     5.42569
_cell_length_b     5.42569
_cell_length_c     6.55889
_cell_angle_alpha  73.54446
_cell_angle_beta   73.54446
_cell_angle_gamma  34.96100
_cell_volume       105.64722
_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
  Zr1 Zr 0.33932 0.33932 0.32314 1.00000
  Zr2 Zr 0.66068 0.66068 0.67686 1.00000
  Mo1 Mo 0.33901 0.33901 0.83913 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Mo3 Mo 0.66099 0.66099 0.16087 1.00000
  Mo4 Mo 0.00000 0.00000 0.50000 1.00000
Get direct link