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MnAgN

Alexandria ALEX

Alex-ID: agm005290392 · Space group: C2/m (#12)

Basic Information

Formula
MnAgN
Alex-ID
agm005290392
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.67
ų
Cell a
6.2747
Å
Cell b
6.2747
Å
Cell c
8.6786
Å
α angle
77.59
°
β angle
77.59
°
γ angle
31.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgN
Mn
4.00 · 33.3%
Ag
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
-0.0315
eV/atom
Corrected total energy
-80.2710
eV
Raw total energy
-80.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.3240
Total magnetisation
4.0680
μB

Additional Information

Prototype ID

ABC_7458_spg12

Decomposition

Ag MnN

Computed at

2023-05-05 07:26:46.194356

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: agm005290392).

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 agm005290392
data_agm005290392
_cell_length_a     6.27475
_cell_length_b     6.27475
_cell_length_c     8.67865
_cell_angle_alpha  77.58561
_cell_angle_beta   77.58561
_cell_angle_gamma  31.02299
_cell_volume       171.66683
_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
  Mn1 Mn 0.73396 0.73396 0.90080 1.00000
  Mn2 Mn 0.26604 0.26604 0.09920 1.00000
  Mn3 Mn 0.44412 0.44412 0.89466 1.00000
  Mn4 Mn 0.55588 0.55588 0.10534 1.00000
  Ag1 Ag 0.65467 0.65467 0.59372 1.00000
  Ag2 Ag 0.34533 0.34533 0.40628 1.00000
  Ag3 Ag 0.91903 0.91903 0.63674 1.00000
  Ag4 Ag 0.08097 0.08097 0.36326 1.00000
  N1 N 0.59694 0.59694 0.87299 1.00000
  N2 N 0.40306 0.40306 0.12701 1.00000
  N3 N 0.29425 0.29425 0.86764 1.00000
  N4 N 0.70575 0.70575 0.13236 1.00000
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