Navigation

HEAS Data Platform · Materials Science Database

CaMg3SiN4

Alexandria ALEX

Alex-ID: agm021767321 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CaMg3SiN4
Alex-ID
agm021767321
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.42
ų
Cell a
5.8817
Å
Cell b
5.8817
Å
Cell c
8.1822
Å
α angle
50.08
°
β angle
50.08
°
γ angle
32.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg3SiN4
Ca
1.00 · 11.1%
Mg
3.00 · 33.3%
Si
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.1079
eV/atom
Corrected total energy
-53.9901
eV
Raw total energy
-53.9901
eV

Electronic Structure

Indirect band gap
1.5194
eV
Direct band gap
1.5253
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_30_spg8

Decomposition

CaMg3SiN4

Computed at

2024-11-17 04:15:54.292497

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: agm021767321).

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 agm021767321
data_agm021767321
_cell_length_a     5.88165
_cell_length_b     5.88165
_cell_length_c     8.18220
_cell_angle_alpha  50.07726
_cell_angle_beta   50.07726
_cell_angle_gamma  32.26033
_cell_volume       112.42410
_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 0.95620 0.95620 0.04299 1.00000
  Mg1 Mg 0.62475 0.62475 0.57750 1.00000
  Mg2 Mg 0.81728 0.81728 0.82365 1.00000
  Mg3 Mg 0.16263 0.16263 0.20186 1.00000
  Si1 Si 0.37937 0.37937 0.40624 1.00000
  N1 N 0.24209 0.24209 0.37117 1.00000
  N2 N 0.84219 0.84219 0.54495 1.00000
  N3 N 0.57318 0.57318 0.15369 1.00000
  N4 N 0.40232 0.40232 0.87796 1.00000
Get direct link