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Ca2Mo

Alexandria ALEX

Alex-ID: agm005449331 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mo
Alex-ID
agm005449331
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.59
ų
Cell a
6.2504
Å
Cell b
6.2504
Å
Cell c
8.7309
Å
α angle
71.50
°
β angle
71.50
°
γ angle
33.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mo
Ca
4.00 · 66.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3441
eV/atom
Formation energy
0.3441
eV/atom
Corrected total energy
-27.6061
eV
Raw total energy
-27.6061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0948
eV
DOS at Fermi level
5.1348
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mo Ca

Computed at

2023-03-19 06:27:20.485303

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: agm005449331).

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 agm005449331
data_agm005449331
_cell_length_a     6.25036
_cell_length_b     6.25036
_cell_length_c     8.73089
_cell_angle_alpha  71.50324
_cell_angle_beta   71.50324
_cell_angle_gamma  33.06100
_cell_volume       175.59075
_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 0.98121 0.98121 0.69801 1.00000
  Ca2 Ca 0.33094 0.33094 0.13124 1.00000
  Ca3 Ca 0.66906 0.66906 0.86876 1.00000
  Ca4 Ca 0.01879 0.01879 0.30199 1.00000
  Mo1 Mo 0.69980 0.69980 0.45576 1.00000
  Mo2 Mo 0.30020 0.30020 0.54424 1.00000
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