Navigation

HEAS Data Platform · Materials Science Database

Ca2MgNi2

Alexandria ALEX

Alex-ID: agm002160271 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2MgNi2
Alex-ID
agm002160271
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
214.47
ų
Cell a
4.2080
Å
Cell b
7.1392
Å
Cell c
7.1393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgNi2
Ni
4.00 · 40.0%
Ca
4.00 · 40.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-35.3419
eV
Raw total energy
-35.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
7.4020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ca2MgNi2

Computed at

2018-06-06 12:39:21

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: agm002160271).

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 agm002160271
data_agm002160271
_cell_length_a     4.20796
_cell_length_b     7.13921
_cell_length_c     7.13926
_cell_angle_alpha  89.99992
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.47402
_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 0.00000 0.11701 0.38300 1.00000
  Ni2 Ni 0.00000 0.38300 0.88300 1.00000
  Ni3 Ni 0.00000 0.61701 0.11700 1.00000
  Ni4 Ni 0.00000 0.88300 0.61700 1.00000
  Ca1 Ca 0.50000 0.17360 0.67360 1.00000
  Ca2 Ca 0.50000 0.32641 0.17360 1.00000
  Ca3 Ca 0.50000 0.67360 0.82640 1.00000
  Ca4 Ca 0.50000 0.82641 0.32640 1.00000
  Mg1 Mg 0.00000 0.00000 1.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Get direct link