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CaMgN

Alexandria ALEX

Alex-ID: agm005673189 · Space group: R-3m (#166)

Basic Information

Formula
CaMgN
Alex-ID
agm005673189
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.57
ų
Cell a
3.4180
Å
Cell b
3.4178
Å
Cell c
11.6923
Å
α angle
90.11
°
β angle
81.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgN
Ca
2.00 · 33.3%
Mg
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.7114
eV/atom
Corrected total energy
-27.3666
eV
Raw total energy
-27.3666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
2.3817
Total magnetisation
0.0989
μB

Additional Information

Prototype ID

ABC_1422_spg166

Decomposition

CaMg2N2 CaMg2 Ca2N

Computed at

2023-06-19 11:46:40.116547

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: agm005673189).

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 agm005673189
data_agm005673189
_cell_length_a     3.41797
_cell_length_b     3.41778
_cell_length_c     11.69231
_cell_angle_alpha  90.11301
_cell_angle_beta   81.60395
_cell_angle_gamma  59.99746
_cell_volume       116.56895
_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 0.81466 0.38862 0.66039 1.00000
  Ca2 Ca 0.27041 0.15852 0.99070 1.00000
  Mg1 Mg 0.28096 0.65396 0.46163 1.00000
  Mg2 Mg 0.80356 0.89363 0.18939 1.00000
  N1 N 0.52713 0.53096 0.10492 1.00000
  N2 N 0.55776 0.01634 0.54618 1.00000
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