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Tm3Hf2ScN6

Alexandria ALEX

Alex-ID: agm004620195 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Hf2ScN6
Alex-ID
agm004620195
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.45
ų
Cell a
3.2860
Å
Cell b
6.6008
Å
Cell c
7.3712
Å
α angle
103.32
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Hf2ScN6
Tm
3.00 · 25.0%
Hf
2.00 · 16.7%
Sc
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-2.0601
eV/atom
Corrected total energy
-112.0895
eV
Raw total energy
-112.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
2.4960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

HfSc2N3 Tm2HfN3

Computed at

2022-06-28 07:52:18.239137

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: agm004620195).

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 agm004620195
data_agm004620195
_cell_length_a     3.28602
_cell_length_b     6.60085
_cell_length_c     7.37116
_cell_angle_alpha  103.32022
_cell_angle_beta   102.87924
_cell_angle_gamma  90.00000
_cell_volume       151.44614
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83499 0.16549 0.66998 1.00000
  Tm3 Tm 0.16501 0.83451 0.33002 1.00000
  Hf1 Hf 0.83477 0.66912 0.66954 1.00000
  Hf2 Hf 0.16523 0.33088 0.33046 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  N1 N 0.33522 0.90455 0.67044 1.00000
  N2 N 0.67055 0.57331 0.34111 1.00000
  N3 N 0.66478 0.09545 0.32956 1.00000
  N4 N 0.00536 0.24582 0.01072 1.00000
  N5 N 0.99464 0.75418 0.98928 1.00000
  N6 N 0.32945 0.42669 0.65889 1.00000
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