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Ho4TaCr3N8

Alexandria ALEX

Alex-ID: agm044895705 · Space group: R-3m (#166)

Basic Information

Formula
Ho4TaCr3N8
Alex-ID
agm044895705
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.93
ų
Cell a
6.3708
Å
Cell b
6.3708
Å
Cell c
6.3708
Å
α angle
60.75
°
β angle
60.75
°
γ angle
60.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TaCr3N8
Ho
4.00 · 25.0%
Ta
1.00 · 6.3%
Cr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-1.3162
eV/atom
Corrected total energy
-143.7153
eV
Raw total energy
-143.7153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6658
Total magnetisation
6.9925
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ho(TaN2)2 Cr2N HoN CrN

Computed at

2024-08-14 23:42:07.932000

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: agm044895705).

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 agm044895705
data_agm044895705
_cell_length_a     6.37080
_cell_length_b     6.37080
_cell_length_c     6.37080
_cell_angle_alpha  60.75022
_cell_angle_beta   60.75022
_cell_angle_gamma  60.75022
_cell_volume       185.93348
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23939 0.23939 0.74090 1.00000
  N2 N 0.23939 0.74090 0.23939 1.00000
  N3 N 0.26215 0.26215 0.26215 1.00000
  N4 N 0.74090 0.23939 0.23939 1.00000
  N5 N 0.25910 0.76061 0.76061 1.00000
  N6 N 0.73785 0.73785 0.73785 1.00000
  N7 N 0.76061 0.25910 0.76061 1.00000
  N8 N 0.76061 0.76061 0.25910 1.00000
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