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Ca4MgNi2

Alexandria ALEX

Alex-ID: agm096700872 · Space group: P2/m (#10)

Basic Information

Formula
Ca4MgNi2
Alex-ID
agm096700872
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.22
ų
Cell a
4.1500
Å
Cell b
5.2332
Å
Cell c
9.4232
Å
α angle
104.40
°
β angle
89.84
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MgNi2
Ca
4.00 · 57.1%
Mg
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-20.9036
eV
Raw total energy
-20.9036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
3.8241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6187_spg10

Decomposition

Ca2Ni CaMgNi CaMg2

Computed at

2025-04-10 22:18:12

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: agm096700872).

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 agm096700872
data_agm096700872
_cell_length_a     4.15003
_cell_length_b     5.23322
_cell_length_c     9.42316
_cell_angle_alpha  104.39593
_cell_angle_beta   89.84201
_cell_angle_gamma  90.22400
_cell_volume       198.22482
_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 0.49895 0.09061 0.20010 1.00000
  Ca2 Ca 0.00236 0.31672 0.62831 1.00000
  Ca3 Ca 0.99764 0.68328 0.37169 1.00000
  Ca4 Ca 0.50105 0.90939 0.79990 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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