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Ho2TaN4

Alexandria ALEX

Alex-ID: agm003448741 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho2TaN4
Alex-ID
agm003448741
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
221.39
ų
Cell a
5.9406
Å
Cell b
5.9835
Å
Cell c
6.5086
Å
α angle
90.00
°
β angle
106.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TaN4
Ho
4.00 · 28.6%
Ta
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3521
eV/atom
Formation energy
-1.2596
eV/atom
Corrected total energy
-123.2739
eV
Raw total energy
-123.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.4683
Total magnetisation
0.0186
μB

Additional Information

Prototype ID

AB2C4_1404_spg11

Decomposition

HoN6 Ho(TaN2)2 HoN

Computed at

2022-02-18 08:07:52.578234

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: agm003448741).

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 agm003448741
data_agm003448741
_cell_length_a     5.94060
_cell_length_b     5.98346
_cell_length_c     6.50859
_cell_angle_alpha  90.00000
_cell_angle_beta   106.87005
_cell_angle_gamma  90.00000
_cell_volume       221.39397
_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 0.65514 0.75000 0.02394 1.00000
  Ho2 Ho 0.34486 0.25000 0.97606 1.00000
  Ho3 Ho 0.27937 0.25000 0.45183 1.00000
  Ho4 Ho 0.72063 0.75000 0.54817 1.00000
  Ta1 Ta 0.19926 0.75000 0.18141 1.00000
  Ta2 Ta 0.80074 0.25000 0.81859 1.00000
  N1 N 0.44141 0.51241 0.24496 1.00000
  N2 N 0.99746 0.75000 0.88906 1.00000
  N3 N 0.00254 0.25000 0.11094 1.00000
  N4 N 0.44141 0.98759 0.24496 1.00000
  N5 N 0.02618 0.25000 0.65787 1.00000
  N6 N 0.55859 0.01241 0.75504 1.00000
  N7 N 0.55859 0.48759 0.75504 1.00000
  N8 N 0.97382 0.75000 0.34213 1.00000
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