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CaMo3

Alexandria ALEX

Alex-ID: agm005493884 · Space group: Cmcm (#63)

Basic Information

Formula
CaMo3
Alex-ID
agm005493884
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.19
ų
Cell a
6.1888
Å
Cell b
6.1888
Å
Cell c
4.3986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMo3
Ca
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6329
eV/atom
Formation energy
0.6329
eV/atom
Corrected total energy
-63.9274
eV
Raw total energy
-63.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
8.4534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_115_spg63

Decomposition

Mo Ca

Computed at

2023-03-18 09:40:06.334068

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: agm005493884).

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 agm005493884
data_agm005493884
_cell_length_a     6.18877
_cell_length_b     6.18877
_cell_length_c     4.39864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91014
_cell_volume       161.18766
_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 0.62308 0.37692 0.75000 1.00000
  Ca2 Ca 0.37692 0.62308 0.25000 1.00000
  Mo1 Mo 0.14947 0.85053 0.75000 1.00000
  Mo2 Mo 0.85053 0.14947 0.25000 1.00000
  Mo3 Mo 0.73021 0.91339 0.75000 1.00000
  Mo4 Mo 0.26979 0.08661 0.25000 1.00000
  Mo5 Mo 0.91339 0.73021 0.25000 1.00000
  Mo6 Mo 0.08661 0.26979 0.75000 1.00000
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