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Zr2Mo3

Alexandria ALEX

Alex-ID: agm005408562 · Space group: R-3m (#166)

Basic Information

Formula
Zr2Mo3
Alex-ID
agm005408562
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
93.54
ų
Cell a
10.9170
Å
Cell b
10.9170
Å
Cell c
10.9170
Å
α angle
16.69
°
β angle
16.69
°
γ angle
16.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mo3
Zr
2.00 · 40.0%
Mo
3.00 · 60.0%

Energy & Stability

Energy above hull
0.4175
eV/atom
Formation energy
0.2829
eV/atom
Corrected total energy
-48.1749
eV
Raw total energy
-48.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

ZrMo2 Zr

Computed at

2023-03-17 22:17:17.227833

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: agm005408562).

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 agm005408562
data_agm005408562
_cell_length_a     10.91703
_cell_length_b     10.91703
_cell_length_c     10.91703
_cell_angle_alpha  16.68524
_cell_angle_beta   16.68524
_cell_angle_gamma  16.68524
_cell_volume       93.54275
_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 0.60078 0.60078 0.60078 1.00000
  Zr2 Zr 0.39922 0.39922 0.39922 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.80490 0.80490 0.80490 1.00000
  Mo3 Mo 0.19510 0.19510 0.19510 1.00000
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