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Hf2Mn(CrN2)3

Alexandria ALEX

Alex-ID: agm033761187 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Mn(CrN2)3
Alex-ID
agm033761187
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.24
ų
Cell a
6.7819
Å
Cell b
6.7819
Å
Cell c
6.0075
Å
α angle
78.29
°
β angle
78.29
°
γ angle
26.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mn(CrN2)3
Hf
2.00 · 16.7%
Mn
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.0407
eV/atom
Corrected total energy
-118.1503
eV
Raw total energy
-118.1503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.5158
Total magnetisation
11.3614
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Mn3N Hf3N4 CrN

Computed at

2024-08-14 18:00:44.903379

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: agm033761187).

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 agm033761187
data_agm033761187
_cell_length_a     6.78188
_cell_length_b     6.78188
_cell_length_c     6.00746
_cell_angle_alpha  78.29387
_cell_angle_beta   78.29387
_cell_angle_gamma  26.41978
_cell_volume       120.24170
_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
  Hf1 Hf 0.16043 0.16043 0.68089 1.00000
  Hf2 Hf 0.83957 0.83957 0.31911 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16416 0.16416 0.16929 1.00000
  Cr3 Cr 0.83584 0.83584 0.83071 1.00000
  N1 N 0.66731 0.66731 0.93404 1.00000
  N2 N 0.33559 0.33559 0.58513 1.00000
  N3 N 0.33269 0.33269 0.06596 1.00000
  N4 N 0.00617 0.00617 0.25241 1.00000
  N5 N 0.99383 0.99383 0.74759 1.00000
  N6 N 0.66441 0.66441 0.41487 1.00000
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