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ErHfTiN3

Alexandria ALEX

Alex-ID: agm005038245 · Space group: P2_1/m (#11)

Basic Information

Formula
ErHfTiN3
Alex-ID
agm005038245
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
170.46
ų
Cell a
3.1616
Å
Cell b
6.5809
Å
Cell c
8.1985
Å
α angle
92.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHfTiN3
Er
2.00 · 16.7%
Hf
2.00 · 16.7%
Ti
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3521
eV/atom
Formation energy
-1.6280
eV/atom
Corrected total energy
-112.0736
eV
Raw total energy
-112.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
6.0949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

ErHfN2 TiN

Computed at

2022-07-07 03:27:19.316395

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: agm005038245).

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 agm005038245
data_agm005038245
_cell_length_a     3.16162
_cell_length_b     6.58086
_cell_length_c     8.19852
_cell_angle_alpha  92.10434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.46473
_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
  Er1 Er 0.75000 0.86330 0.81472 1.00000
  Er2 Er 0.25000 0.13670 0.18528 1.00000
  Hf1 Hf 0.25000 0.63613 0.12931 1.00000
  Hf2 Hf 0.75000 0.36387 0.87069 1.00000
  Ti1 Ti 0.25000 0.15723 0.56987 1.00000
  Ti2 Ti 0.75000 0.84277 0.43013 1.00000
  N1 N 0.25000 0.84961 0.57773 1.00000
  N2 N 0.75000 0.86163 0.14769 1.00000
  N3 N 0.75000 0.39750 0.12482 1.00000
  N4 N 0.75000 0.15039 0.42227 1.00000
  N5 N 0.25000 0.60250 0.87518 1.00000
  N6 N 0.25000 0.13837 0.85231 1.00000
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