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ThZrAsN

Alexandria ALEX

Alex-ID: agm005204244 · Space group: P4/nmm (#129)

Basic Information

Formula
ThZrAsN
Alex-ID
agm005204244
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
166.58
ų
Cell a
4.2685
Å
Cell b
4.2685
Å
Cell c
9.1426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrAsN
Th
2.00 · 25.0%
Zr
2.00 · 25.0%
As
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2445
eV/atom
Formation energy
-1.3891
eV/atom
Corrected total energy
-68.2579
eV
Raw total energy
-68.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0897
eV
DOS at Fermi level
2.7012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

ThAs ZrN

Computed at

2022-07-10 15:21:01.888586

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: agm005204244).

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 agm005204244
data_agm005204244
_cell_length_a     4.26847
_cell_length_b     4.26847
_cell_length_c     9.14256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.57613
_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
  Th1 Th 0.00000 0.50000 0.88294 1.00000
  Th2 Th 0.50000 0.00000 0.11706 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.68736 1.00000
  As2 As 0.00000 0.50000 0.31264 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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