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Ca5MgN4

Alexandria ALEX

Alex-ID: agm005276897 · Space group: Pmmn (#59)

Basic Information

Formula
Ca5MgN4
Alex-ID
agm005276897
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
353.49
ų
Cell a
5.8676
Å
Cell b
7.5782
Å
Cell c
7.9498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5MgN4
Ca
10.00 · 50.0%
Mg
2.00 · 10.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.8416
eV/atom
Corrected total energy
-103.6613
eV
Raw total energy
-103.6612
eV

Electronic Structure

Indirect band gap
1.0330
eV
Direct band gap
1.0443
eV
DOS at Fermi level
-0.0507
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_300_spg59

Decomposition

CaMg2N2 Ca3N2

Computed at

2023-05-08 06:25:21.562118

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: agm005276897).

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 agm005276897
data_agm005276897
_cell_length_a     5.86758
_cell_length_b     7.57824
_cell_length_c     7.94978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.49408
_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 0.75484 0.25189 0.30103 1.00000
  Ca2 Ca 0.75484 0.25189 0.69897 1.00000
  Ca3 Ca 0.75484 0.74811 0.30103 1.00000
  Ca4 Ca 0.75484 0.74811 0.69897 1.00000
  Ca5 Ca 0.24516 0.24811 0.19897 1.00000
  Ca6 Ca 0.24516 0.24811 0.80103 1.00000
  Ca7 Ca 0.24516 0.75189 0.19897 1.00000
  Ca8 Ca 0.24516 0.75189 0.80103 1.00000
  Ca9 Ca 0.29673 0.50000 0.50000 1.00000
  Ca10 Ca 0.70327 0.00000 0.00000 1.00000
  Mg1 Mg 0.28204 0.00000 0.50000 1.00000
  Mg2 Mg 0.71796 0.50000 0.00000 1.00000
  N1 N 0.07629 0.75952 0.50000 1.00000
  N2 N 0.07629 0.24048 0.50000 1.00000
  N3 N 0.92371 0.74048 0.00000 1.00000
  N4 N 0.92371 0.25952 0.00000 1.00000
  N5 N 0.51173 0.50000 0.24094 1.00000
  N6 N 0.51173 0.50000 0.75906 1.00000
  N7 N 0.48827 0.00000 0.25906 1.00000
  N8 N 0.48827 0.00000 0.74094 1.00000
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