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TcHIrN

Alexandria ALEX

Alex-ID: agm002082011 · Space group: Cm (#8)

Basic Information

Formula
TcHIrN
Alex-ID
agm002082011
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.37
ų
Cell a
3.8861
Å
Cell b
2.8094
Å
Cell c
7.6446
Å
α angle
90.00
°
β angle
92.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHIrN
Tc
2.00 · 25.0%
H
2.00 · 25.0%
Ir
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5124
eV/atom
Formation energy
0.1903
eV/atom
Corrected total energy
-59.3162
eV
Raw total energy
-59.3162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0824
eV
DOS at Fermi level
3.8210
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_797_spg38

Decomposition

TcIr N2 H3N

Computed at

2021-11-09 10:14:52.621383

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: agm002082011).

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 agm002082011
data_agm002082011
_cell_length_a     3.88615
_cell_length_b     2.80942
_cell_length_c     7.64458
_cell_angle_alpha  90.00000
_cell_angle_beta   92.69220
_cell_angle_gamma  90.00000
_cell_volume       83.36998
_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
  Tc1 Tc 0.32591 0.00000 0.07372 1.00000
  Tc2 Tc 0.32591 0.50000 0.57372 1.00000
  H1 H 0.66872 0.00000 0.46223 1.00000
  H2 H 0.66872 0.50000 0.96223 1.00000
  Ir1 Ir 0.81001 0.00000 0.81940 1.00000
  Ir2 Ir 0.81001 0.50000 0.31940 1.00000
  N1 N 0.29966 0.00000 0.75766 1.00000
  N2 N 0.29966 0.50000 0.25766 1.00000
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