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CaMgNi

Alexandria ALEX

Alex-ID: agm016440941 · Space group: C2/m (#12)

Basic Information

Formula
CaMgNi
Alex-ID
agm016440941
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.74
ų
Cell a
4.1053
Å
Cell b
5.4159
Å
Cell c
6.6533
Å
α angle
101.56
°
β angle
107.74
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgNi
Ca
2.00 · 33.3%
Mg
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.1483
eV/atom
Corrected total energy
-19.6509
eV
Raw total energy
-19.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1142
eV
DOS at Fermi level
3.3108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_71_spg12

Decomposition

CaMgNi

Computed at

2025-04-14 11:49:24

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: agm016440941).

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 agm016440941
data_agm016440941
_cell_length_a     4.10525
_cell_length_b     5.41587
_cell_length_c     6.65332
_cell_angle_alpha  101.55538
_cell_angle_beta   107.74303
_cell_angle_gamma  90.02055
_cell_volume       137.73524
_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 0.13860 0.31829 0.27680 1.00000
  Ca2 Ca 0.86140 0.68171 0.72320 1.00000
  Mg1 Mg 0.40852 0.21287 0.81777 1.00000
  Mg2 Mg 0.59148 0.78713 0.18223 1.00000
  Ni1 Ni 0.22677 0.88444 0.45352 1.00000
  Ni2 Ni 0.77323 0.11556 0.54648 1.00000
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