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TmHf5N6

Alexandria ALEX

Alex-ID: agm006129388 · Space group: C2/m (#12)

Basic Information

Formula
TmHf5N6
Alex-ID
agm006129388
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.53
ų
Cell a
5.5984
Å
Cell b
5.5984
Å
Cell c
5.6054
Å
α angle
99.50
°
β angle
99.50
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHf5N6
Tm
1.00 · 8.3%
Hf
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.9642
eV/atom
Corrected total energy
-125.5242
eV
Raw total energy
-125.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

TmHfN2 HfN

Computed at

2023-09-02 20:07:27.340542

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: agm006129388).

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 agm006129388
data_agm006129388
_cell_length_a     5.59840
_cell_length_b     5.59841
_cell_length_c     5.60539
_cell_angle_alpha  99.50494
_cell_angle_beta   99.50495
_cell_angle_gamma  120.04965
_cell_volume       143.52525
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.83433 0.16567 0.50000 1.00000
  Hf2 Hf 0.66689 0.33311 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.33311 0.66689 1.00000 1.00000
  Hf5 Hf 0.16567 0.83433 0.50000 1.00000
  N1 N 0.91460 0.57501 0.74317 1.00000
  N2 N 0.42499 0.08540 0.25683 1.00000
  N3 N 0.74430 0.74430 0.25263 1.00000
  N4 N 0.25570 0.25570 0.74737 1.00000
  N5 N 0.57501 0.91460 0.74317 1.00000
  N6 N 0.08540 0.42499 0.25683 1.00000
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