HoTh(WN3)2

Alexandria ALEX

Alex-ID: agm016982373 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

HoTh(WN3)2

Alex-ID

agm016982373

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

303.08

Å³

Cell a

7.2184

Cell b

7.2184

Cell c

6.1295

α angle

77.22

β angle

102.78

γ angle

96.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HoTh(WN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0466

eV/atom

Formation energy

-1.2426

eV/atom

Corrected total energy

-196.0962

Raw total energy

-196.0962

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.6131

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_374_spg15

Decomposition

W2N3 HoWN3 Th3WN6

Computed at

2024-12-22 13:44:54

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: agm016982373).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016982373
data_agm016982373
_cell_length_a     7.21844
_cell_length_b     7.21844
_cell_length_c     6.12950
_cell_angle_alpha  77.21895
_cell_angle_beta   102.78105
_cell_angle_gamma  96.44473
_cell_volume       303.07797
_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 0.08859 0.08859 0.75000 1.00000
  Ho2 Ho 0.91141 0.91141 0.25000 1.00000
  Th1 Th 0.68816 0.68816 0.75000 1.00000
  Th2 Th 0.31184 0.31184 0.25000 1.00000
  W1 W 0.19759 0.61323 0.73372 1.00000
  W2 W 0.61323 0.19759 0.76628 1.00000
  W3 W 0.80241 0.38677 0.26628 1.00000
  W4 W 0.38677 0.80241 0.23372 1.00000
  N1 N 0.99953 0.77853 0.64528 1.00000
  N2 N 0.77853 0.99953 0.85472 1.00000
  N3 N 0.00047 0.22147 0.35472 1.00000
  N4 N 0.22147 0.00047 0.14528 1.00000
  N5 N 0.11751 0.37217 0.86593 1.00000
  N6 N 0.37217 0.11751 0.63407 1.00000
  N7 N 0.88249 0.62783 0.13407 1.00000
  N8 N 0.62783 0.88249 0.36593 1.00000
  N9 N 0.33314 0.61433 0.49203 1.00000
  N10 N 0.61433 0.33314 0.00797 1.00000
  N11 N 0.66686 0.38567 0.50797 1.00000
  N12 N 0.38567 0.66686 0.99203 1.00000

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