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HfThSeN2

Alexandria ALEX

Alex-ID: agm005010424 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
HfThSeN2
Alex-ID
agm005010424
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.92
ų
Cell a
4.1476
Å
Cell b
7.2390
Å
Cell c
7.7833
Å
α angle
118.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfThSeN2
Hf
2.00 · 20.0%
Th
2.00 · 20.0%
Se
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.9203
eV/atom
Corrected total energy
-92.7459
eV
Raw total energy
-92.7459
eV

Electronic Structure

Indirect band gap
2.1981
eV
Direct band gap
2.5412
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Hf2SeN2 Th2SeN2

Computed at

2022-07-04 17:53:57.423197

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: agm005010424).

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 agm005010424
data_agm005010424
_cell_length_a     4.14757
_cell_length_b     7.23899
_cell_length_c     7.78333
_cell_angle_alpha  118.21701
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.91737
_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
  Hf1 Hf 0.25000 0.63072 0.44512 1.00000
  Hf2 Hf 0.75000 0.36928 0.55488 1.00000
  Th1 Th 0.25000 0.67835 0.94900 1.00000
  Th2 Th 0.75000 0.32165 0.05100 1.00000
  Se1 Se 0.25000 0.99873 0.76411 1.00000
  Se2 Se 0.75000 0.00127 0.23589 1.00000
  N1 N 0.75000 0.53699 0.40226 1.00000
  N2 N 0.25000 0.46301 0.59774 1.00000
  N3 N 0.75000 0.50180 0.86474 1.00000
  N4 N 0.25000 0.49820 0.13526 1.00000
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