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Mg2CrGeN4

Alexandria ALEX

Alex-ID: agm004852210 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Mg2CrGeN4
Alex-ID
agm004852210
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
193.22
ų
Cell a
5.1875
Å
Cell b
5.7707
Å
Cell c
6.4544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CrGeN4
Mg
4.00 · 25.0%
Cr
2.00 · 12.5%
Ge
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.7050
eV/atom
Corrected total energy
-109.7591
eV
Raw total energy
-109.7591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
1.4087
Total magnetisation
4.0006
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

MgCrN2 MgGeN2

Computed at

2022-07-18 07:05:39.801240

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: agm004852210).

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 agm004852210
data_agm004852210
_cell_length_a     5.18752
_cell_length_b     5.77074
_cell_length_c     6.45438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.21706
_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
  Mg1 Mg 0.49167 0.32794 0.24962 1.00000
  Mg2 Mg 0.49167 0.32794 0.75038 1.00000
  Mg3 Mg 0.99167 0.67206 0.74962 1.00000
  Mg4 Mg 0.99167 0.67206 0.25038 1.00000
  Cr1 Cr 0.49541 0.83582 0.50000 1.00000
  Cr2 Cr 0.99541 0.16418 0.00000 1.00000
  Ge1 Ge 0.99892 0.15723 0.50000 1.00000
  Ge2 Ge 0.49892 0.84277 0.00000 1.00000
  N1 N 0.35425 0.14034 0.00000 1.00000
  N2 N 0.85425 0.85966 0.50000 1.00000
  N3 N 0.36280 0.13360 0.50000 1.00000
  N4 N 0.86280 0.86640 0.00000 1.00000
  N5 N 0.40261 0.68364 0.75152 1.00000
  N6 N 0.90261 0.31636 0.25152 1.00000
  N7 N 0.90261 0.31636 0.74848 1.00000
  N8 N 0.40261 0.68364 0.24848 1.00000
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