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HoTcN2

Alexandria ALEX

Alex-ID: agm005803273 · Space group: Pnma (#62)

Basic Information

Formula
HoTcN2
Alex-ID
agm005803273
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
189.11
ų
Cell a
3.1305
Å
Cell b
5.6308
Å
Cell c
10.7281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTcN2
Ho
4.00 · 25.0%
Tc
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1028
eV/atom
Corrected total energy
-141.0421
eV
Raw total energy
-141.0421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
2.3521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7608_spg62

Decomposition

HoTcN2

Computed at

2023-07-13 03:40:11.642498

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: agm005803273).

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 agm005803273
data_agm005803273
_cell_length_a     3.13053
_cell_length_b     5.63079
_cell_length_c     10.72807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.10731
_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 0.75000 0.07550 0.14828 1.00000
  Ho2 Ho 0.25000 0.92450 0.85172 1.00000
  Ho3 Ho 0.75000 0.57550 0.35172 1.00000
  Ho4 Ho 0.25000 0.42450 0.64828 1.00000
  Tc1 Tc 0.25000 0.56203 0.09701 1.00000
  Tc2 Tc 0.25000 0.06203 0.40299 1.00000
  Tc3 Tc 0.75000 0.43797 0.90299 1.00000
  Tc4 Tc 0.75000 0.93797 0.59701 1.00000
  N1 N 0.75000 0.25046 0.49718 1.00000
  N2 N 0.25000 0.74954 0.50282 1.00000
  N3 N 0.75000 0.75046 0.00282 1.00000
  N4 N 0.25000 0.24954 0.99718 1.00000
  N5 N 0.75000 0.17117 0.75475 1.00000
  N6 N 0.25000 0.32883 0.25475 1.00000
  N7 N 0.75000 0.67117 0.74525 1.00000
  N8 N 0.25000 0.82883 0.24525 1.00000
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