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HoTm4N5

Alexandria ALEX

Alex-ID: agm006107516 · Space group: I4/mmm (#139)

Basic Information

Formula
HoTm4N5
Alex-ID
agm006107516
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.53
ų
Cell a
3.4132
Å
Cell b
3.4132
Å
Cell c
12.3016
Å
α angle
97.97
°
β angle
97.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm4N5
Ho
1.00 · 10.0%
Tm
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.9967
eV/atom
Corrected total energy
-82.1942
eV
Raw total energy
-82.1942
eV

Electronic Structure

Indirect band gap
0.1346
eV
Direct band gap
0.3276
eV
DOS at Fermi level
0.2725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

HoTm4N5

Computed at

2023-10-17 17:31:33

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: agm006107516).

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 agm006107516
data_agm006107516
_cell_length_a     3.41320
_cell_length_b     3.41320
_cell_length_c     12.30162
_cell_angle_alpha  97.97434
_cell_angle_beta   97.97434
_cell_angle_gamma  90.00001
_cell_volume       140.52771
_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 0.00000 0.00000 1.00000
  Tm1 Tm 0.39933 0.39933 0.79867 1.00000
  Tm2 Tm 0.79979 0.79979 0.59959 1.00000
  Tm3 Tm 0.20021 0.20021 0.40041 1.00000
  Tm4 Tm 0.60067 0.60067 0.20133 1.00000
  N1 N 0.10089 0.10089 0.20178 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.89911 0.89911 0.79822 1.00000
  N4 N 0.29988 0.29988 0.59976 1.00000
  N5 N 0.70012 0.70012 0.40024 1.00000
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