Navigation

HEAS Data Platform · Materials Science Database

Ca2ZnMoO5

Alexandria ALEX

Alex-ID: agm005145405 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2ZnMoO5
Alex-ID
agm005145405
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
250.49
ų
Cell a
5.8172
Å
Cell b
6.5621
Å
Cell c
6.5621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnMoO5
Ca
4.00 · 22.2%
Zn
2.00 · 11.1%
Mo
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5470
eV/atom
Formation energy
-2.0796
eV/atom
Corrected total energy
-119.2416
eV
Raw total energy
-105.1567
eV

Electronic Structure

Indirect band gap
0.4022
eV
Direct band gap
0.6859
eV
DOS at Fermi level
-0.4130
Total magnetisation
0.0550
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Ca2MoO4 ZnO

Computed at

2023-01-17 08:34:12.207994

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: agm005145405).

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 agm005145405
data_agm005145405
_cell_length_a     5.81717
_cell_length_b     6.56206
_cell_length_c     6.56206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.49119
_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
  Ca1 Ca 0.50000 0.67803 0.17803 1.00000
  Ca2 Ca 0.50000 0.17803 0.32197 1.00000
  Ca3 Ca 0.50000 0.82197 0.67803 1.00000
  Ca4 Ca 0.50000 0.32197 0.82197 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.23256 0.14174 0.64174 1.00000
  O4 O 0.23256 0.85826 0.35826 1.00000
  O5 O 0.23256 0.35826 0.14174 1.00000
  O6 O 0.23256 0.64174 0.85826 1.00000
  O7 O 0.76744 0.14174 0.64174 1.00000
  O8 O 0.76744 0.64174 0.85826 1.00000
  O9 O 0.76744 0.85826 0.35826 1.00000
  O10 O 0.76744 0.35826 0.14174 1.00000
Get direct link