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HoTm2N3

Alexandria ALEX

Alex-ID: agm017011517 · Space group: C2/c (#15)

Basic Information

Formula
HoTm2N3
Alex-ID
agm017011517
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.50
ų
Cell a
5.9212
Å
Cell b
5.9212
Å
Cell c
5.9208
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm2N3
Ho
2.00 · 16.7%
Tm
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.9863
eV/atom
Corrected total energy
-98.5940
eV
Raw total energy
-98.5939
eV

Electronic Structure

Indirect band gap
0.4487
eV
Direct band gap
0.9675
eV
DOS at Fermi level
0.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

HoTm4N5 Ho4TmN5

Computed at

2025-01-21 06:09:51

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: agm017011517).

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 agm017011517
data_agm017011517
_cell_length_a     5.92121
_cell_length_b     5.92121
_cell_length_c     5.92077
_cell_angle_alpha  80.40651
_cell_angle_beta   99.59349
_cell_angle_gamma  60.00459
_cell_volume       169.50405
_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 0.58352 0.58352 0.75000 1.00000
  Ho2 Ho 0.41648 0.41648 0.25000 1.00000
  Tm1 Tm 0.91668 0.91668 0.75000 1.00000
  Tm2 Tm 0.24975 0.24975 0.75000 1.00000
  Tm3 Tm 0.08332 0.08332 0.25000 1.00000
  Tm4 Tm 0.75025 0.75025 0.25000 1.00000
  N1 N 0.66846 0.16314 0.00004 1.00000
  N2 N 0.83686 0.33154 0.50004 1.00000
  N3 N 0.00000 0.50000 0.00000 1.00000
  N4 N 0.33154 0.83686 0.99996 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.16314 0.66846 0.49996 1.00000
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