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Ca2ZnMo2

Alexandria ALEX

Alex-ID: agm005407339 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2ZnMo2
Alex-ID
agm005407339
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.00
ų
Cell a
5.6287
Å
Cell b
5.6287
Å
Cell c
5.6287
Å
α angle
116.45
°
β angle
116.45
°
γ angle
96.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnMo2
Ca
2.00 · 40.0%
Zn
1.00 · 20.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0817
eV/atom
Formation energy
0.9780
eV/atom
Corrected total energy
-22.0546
eV
Raw total energy
-22.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9677
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Ca5Zn3 Ca Mo

Computed at

2023-03-17 11:08:14.022054

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: agm005407339).

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 agm005407339
data_agm005407339
_cell_length_a     5.62865
_cell_length_b     5.62865
_cell_length_c     5.62865
_cell_angle_alpha  116.45450
_cell_angle_beta   116.45450
_cell_angle_gamma  96.25918
_cell_volume       131.99961
_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 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.64150 0.64150 0.00000 1.00000
  Mo2 Mo 0.35850 0.35850 0.00000 1.00000
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