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Pm3ThN4

Alexandria ALEX

Alex-ID: agm046074081 · Space group: P2/c (#13)

Basic Information

Formula
Pm3ThN4
Alex-ID
agm046074081
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
270.04
ų
Cell a
6.2868
Å
Cell b
7.2569
Å
Cell c
6.2780
Å
α angle
90.00
°
β angle
109.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ThN4
Pm
6.00 · 37.5%
Th
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7096
eV/atom
Corrected total energy
-134.3226
eV
Raw total energy
-134.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pm3ThN4

Computed at

2025-01-21 06:16:26

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: agm046074081).

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 agm046074081
data_agm046074081
_cell_length_a     6.28684
_cell_length_b     7.25688
_cell_length_c     6.27802
_cell_angle_alpha  90.00000
_cell_angle_beta   109.47325
_cell_angle_gamma  90.00000
_cell_volume       270.03719
_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
  Pm1 Pm 0.25000 0.62281 0.50000 1.00000
  Pm2 Pm 0.75000 0.37719 0.50000 1.00000
  Pm3 Pm 0.25000 0.37825 0.00000 1.00000
  Pm4 Pm 0.25000 0.87236 0.00000 1.00000
  Pm5 Pm 0.75000 0.62175 0.00000 1.00000
  Pm6 Pm 0.75000 0.12764 0.00000 1.00000
  Th1 Th 0.25000 0.12793 0.50000 1.00000
  Th2 Th 0.75000 0.87207 0.50000 1.00000
  N1 N 0.00485 0.37017 0.25276 1.00000
  N2 N 0.49913 0.12056 0.25893 1.00000
  N3 N 0.50485 0.62983 0.25276 1.00000
  N4 N 0.99913 0.87944 0.25893 1.00000
  N5 N 0.00087 0.12056 0.74107 1.00000
  N6 N 0.49515 0.37017 0.74724 1.00000
  N7 N 0.50087 0.87944 0.74107 1.00000
  N8 N 0.99515 0.62983 0.74724 1.00000
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