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CaMn2GeN4

Alexandria ALEX

Alex-ID: agm004852214 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CaMn2GeN4
Alex-ID
agm004852214
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
204.55
ų
Cell a
5.2236
Å
Cell b
5.2968
Å
Cell c
7.3928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2GeN4
Ca
2.00 · 12.5%
Mn
4.00 · 25.0%
Ge
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.4868
eV/atom
Corrected total energy
-121.3255
eV
Raw total energy
-121.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
2.4706
Total magnetisation
15.9995
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Ca2Ge5N8 CaMnN2 MnN Mn3GeN

Computed at

2022-07-18 03:33:13.432059

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: agm004852214).

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 agm004852214
data_agm004852214
_cell_length_a     5.22357
_cell_length_b     5.29682
_cell_length_c     7.39281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.54642
_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 0.97756 0.20741 0.50000 1.00000
  Ca2 Ca 0.47756 0.79259 0.00000 1.00000
  Mn1 Mn 0.49057 0.31781 0.25122 1.00000
  Mn2 Mn 0.49057 0.31781 0.74878 1.00000
  Mn3 Mn 0.99057 0.68219 0.75122 1.00000
  Mn4 Mn 0.99057 0.68219 0.24878 1.00000
  Ge1 Ge 0.50557 0.80913 0.50000 1.00000
  Ge2 Ge 0.00557 0.19087 0.00000 1.00000
  N1 N 0.36525 0.24962 0.00000 1.00000
  N2 N 0.86525 0.75038 0.50000 1.00000
  N3 N 0.45798 0.16541 0.50000 1.00000
  N4 N 0.95798 0.83459 0.00000 1.00000
  N5 N 0.35622 0.66384 0.70566 1.00000
  N6 N 0.85622 0.33616 0.20566 1.00000
  N7 N 0.85622 0.33616 0.79434 1.00000
  N8 N 0.35622 0.66384 0.29434 1.00000
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