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CaNiMo

Alexandria ALEX

Alex-ID: agm003055152 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CaNiMo
Alex-ID
agm003055152
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
113.65
ų
Cell a
4.7565
Å
Cell b
7.4450
Å
Cell c
3.3863
Å
α angle
89.99
°
β angle
90.00
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNiMo
Ni
2.00 · 33.3%
Ca
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4330
eV/atom
Formation energy
0.3269
eV/atom
Corrected total energy
-35.2725
eV
Raw total energy
-35.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.1946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

Ca2Ni CaNi2 Mo

Computed at

2015-04-14 14:49:35

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: agm003055152).

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 agm003055152
data_agm003055152
_cell_length_a     4.75648
_cell_length_b     7.44501
_cell_length_c     3.38633
_cell_angle_alpha  89.99426
_cell_angle_beta   90.00000
_cell_angle_gamma  71.38963
_cell_volume       113.64656
_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
  Ni1 Ni 0.51919 0.78533 0.88444 1.00000
  Ni2 Ni 0.16501 0.49542 0.88457 1.00000
  Ca1 Ca 0.33046 0.16365 0.38490 1.00000
  Ca2 Ca 0.99536 0.83340 0.38469 1.00000
  Mo1 Mo 0.65260 0.51881 0.38478 1.00000
  Mo2 Mo 0.77400 0.27671 0.88485 1.00000
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