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HoMg3(CrN3)2

Alexandria ALEX

Alex-ID: agm047164775 · Space group: C2/m (#12)

Basic Information

Formula
HoMg3(CrN3)2
Alex-ID
agm047164775
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.91
ų
Cell a
5.3557
Å
Cell b
5.3557
Å
Cell c
5.3552
Å
α angle
80.29
°
β angle
80.29
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg3(CrN3)2
Ho
1.00 · 8.3%
Mg
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.8950
eV/atom
Corrected total energy
-87.0637
eV
Raw total energy
-87.0637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
4.0632
Total magnetisation
2.9934
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MgCrN2 Mg3CrN4 HoN

Computed at

2024-08-14 19:20:37.482172

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: agm047164775).

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 agm047164775
data_agm047164775
_cell_length_a     5.35575
_cell_length_b     5.35575
_cell_length_c     5.35515
_cell_angle_alpha  80.28531
_cell_angle_beta   80.28531
_cell_angle_gamma  120.20955
_cell_volume       124.90682
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.83359 0.16641 0.50000 1.00000
  Mg2 Mg 0.16641 0.83359 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66935 0.33065 0.00000 1.00000
  Cr2 Cr 0.33065 0.66935 0.00000 1.00000
  N1 N 0.55835 0.92575 0.22642 1.00000
  N2 N 0.71450 0.71450 0.76475 1.00000
  N3 N 0.44165 0.07425 0.77358 1.00000
  N4 N 0.92575 0.55835 0.22642 1.00000
  N5 N 0.28550 0.28550 0.23525 1.00000
  N6 N 0.07425 0.44165 0.77358 1.00000
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