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HoTm4N5

Alexandria ALEX

Alex-ID: agm058308465 · Space group: I4/m (#87)

Basic Information

Formula
HoTm4N5
Alex-ID
agm058308465
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
140.46
ų
Cell a
5.9100
Å
Cell b
5.9100
Å
Cell c
5.9100
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.81
°

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
0.0004
eV/atom
Formation energy
-1.9978
eV/atom
Corrected total energy
-82.2054
eV
Raw total energy
-82.2054
eV

Electronic Structure

Indirect band gap
0.1407
eV
Direct band gap
0.5910
eV
DOS at Fermi level
0.2282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

HoTm4N5

Computed at

2024-11-10 12:21:35.363790

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: agm058308465).

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 agm058308465
data_agm058308465
_cell_length_a     5.91004
_cell_length_b     5.91004
_cell_length_c     5.91004
_cell_angle_alpha  99.59463
_cell_angle_beta   99.59463
_cell_angle_gamma  131.80882
_cell_volume       140.45943
_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 0.59993 0.19964 0.79956 1.00000
  Tm2 Tm 0.19964 0.40008 0.59971 1.00000
  Tm3 Tm 0.80036 0.59993 0.40029 1.00000
  Tm4 Tm 0.40008 0.80036 0.20044 1.00000
  N1 N 0.10065 0.69831 0.79896 1.00000
  N2 N 0.69831 0.89935 0.59767 1.00000
  N3 N 0.30169 0.10065 0.40233 1.00000
  N4 N 0.89935 0.30169 0.20104 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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