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TbHoN2

Alexandria ALEX

Alex-ID: agm075940468 · Space group: C2/m (#12)

Basic Information

Formula
TbHoN2
Alex-ID
agm075940468
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.62
ų
Cell a
6.0169
Å
Cell b
6.0169
Å
Cell c
6.0172
Å
α angle
80.40
°
β angle
99.60
°
γ angle
146.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoN2
Tb
2.00 · 25.0%
Ho
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.8880
eV/atom
Corrected total energy
-65.3359
eV
Raw total energy
-65.3359
eV

Electronic Structure

Indirect band gap
0.0447
eV
Direct band gap
0.3842
eV
DOS at Fermi level
0.2208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_350_spg1

Decomposition

TbHo4N5 Tb4HoN5

Computed at

2025-01-21 06:06:50

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: agm075940468).

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 agm075940468
data_agm075940468
_cell_length_a     6.01691
_cell_length_b     6.01691
_cell_length_c     6.01725
_cell_angle_alpha  80.39822
_cell_angle_beta   99.60178
_cell_angle_gamma  146.42886
_cell_volume       118.61923
_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
  Tb1 Tb 0.37519 0.62481 0.12571 1.00000
  Tb2 Tb 0.62481 0.37519 0.87429 1.00000
  Ho1 Ho 0.12524 0.87476 0.37581 1.00000
  Ho2 Ho 0.87476 0.12524 0.62419 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.25080 0.74920 0.74653 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.74920 0.25080 0.25347 1.00000
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