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Zr(CrMo)2

Alexandria ALEX

Alex-ID: agm005408718 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(CrMo)2
Alex-ID
agm005408718
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.54
ų
Cell a
5.6514
Å
Cell b
5.6514
Å
Cell c
5.6514
Å
α angle
136.80
°
β angle
136.80
°
γ angle
62.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(CrMo)2
Zr
1.00 · 20.0%
Cr
2.00 · 40.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4038
eV/atom
Formation energy
0.3141
eV/atom
Corrected total energy
-47.8864
eV
Raw total energy
-47.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.1022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cr ZrMo2

Computed at

2023-03-17 12:45:08.041990

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: agm005408718).

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 agm005408718
data_agm005408718
_cell_length_a     5.65138
_cell_length_b     5.65138
_cell_length_c     5.65138
_cell_angle_alpha  136.79833
_cell_angle_beta   136.79833
_cell_angle_gamma  62.74849
_cell_volume       83.53965
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.61560 0.61560 0.00000 1.00000
  Cr2 Cr 0.38440 0.38440 0.00000 1.00000
  Mo1 Mo 0.25000 0.75000 0.50000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
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