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Ho3Tm4ZrN8

Alexandria ALEX

Alex-ID: agm044390626 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Tm4ZrN8
Alex-ID
agm044390626
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.52
ų
Cell a
6.7897
Å
Cell b
6.7897
Å
Cell c
6.7897
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm4ZrN8
Ho
3.00 · 18.8%
Tm
4.00 · 25.0%
Zr
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.9830
eV/atom
Corrected total energy
-135.5173
eV
Raw total energy
-135.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

HoTm4N5 Ho5ZrN6 Tm5ZrN6

Computed at

2025-01-18 15:37:58

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: agm044390626).

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 agm044390626
data_agm044390626
_cell_length_a     6.78967
_cell_length_b     6.78967
_cell_length_c     6.78967
_cell_angle_alpha  60.03845
_cell_angle_beta   60.03845
_cell_angle_gamma  60.03845
_cell_volume       221.51787
_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 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75548 0.24243 0.75548 1.00000
  N2 N 0.24243 0.75548 0.75548 1.00000
  N3 N 0.75105 0.75105 0.75105 1.00000
  N4 N 0.75548 0.75548 0.24243 1.00000
  N5 N 0.24452 0.24452 0.75757 1.00000
  N6 N 0.24895 0.24895 0.24895 1.00000
  N7 N 0.75757 0.24452 0.24452 1.00000
  N8 N 0.24452 0.75757 0.24452 1.00000
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