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TmHf2(MoN2)3

Alexandria ALEX

Alex-ID: agm040298552 · Space group: C2/m (#12)

Basic Information

Formula
TmHf2(MoN2)3
Alex-ID
agm040298552
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.41
ų
Cell a
5.5347
Å
Cell b
5.5347
Å
Cell c
5.3914
Å
α angle
80.28
°
β angle
80.28
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHf2(MoN2)3
Tm
1.00 · 8.3%
Hf
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-1.1774
eV/atom
Corrected total energy
-118.7150
eV
Raw total energy
-118.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TmHfMoN3 HfMoN2 MoN

Computed at

2024-08-14 20:23:37.302239

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: agm040298552).

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 agm040298552
data_agm040298552
_cell_length_a     5.53466
_cell_length_b     5.53466
_cell_length_c     5.39143
_cell_angle_alpha  80.28216
_cell_angle_beta   80.28216
_cell_angle_gamma  120.13526
_cell_volume       134.41056
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.66905 0.33095 0.50000 1.00000
  Hf2 Hf 0.33095 0.66905 0.50000 1.00000
  Mo1 Mo 0.85324 0.14676 0.00000 1.00000
  Mo2 Mo 0.14676 0.85324 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.55976 0.91499 0.76101 1.00000
  N2 N 0.72681 0.72681 0.26522 1.00000
  N3 N 0.44024 0.08501 0.23899 1.00000
  N4 N 0.91499 0.55976 0.76101 1.00000
  N5 N 0.27319 0.27319 0.73478 1.00000
  N6 N 0.08501 0.44024 0.23899 1.00000
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