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PmTh2N3

Alexandria ALEX

Alex-ID: agm005660100 · Space group: C2/m (#12)

Basic Information

Formula
PmTh2N3
Alex-ID
agm005660100
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.00
ų
Cell a
6.3188
Å
Cell b
6.3141
Å
Cell c
6.3197
Å
α angle
80.45
°
β angle
60.00
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTh2N3
Pm
2.00 · 16.7%
Th
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.7369
eV/atom
Corrected total energy
-107.7481
eV
Raw total energy
-107.7481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
5.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PmTh5N6 PmThN2

Computed at

2023-08-23 21:47:39.560786

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: agm005660100).

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 agm005660100
data_agm005660100
_cell_length_a     6.31881
_cell_length_b     6.31412
_cell_length_c     6.31970
_cell_angle_alpha  80.45016
_cell_angle_beta   60.00466
_cell_angle_gamma  70.61844
_cell_volume       205.99608
_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 0.33352 1.00000 0.33295 1.00000
  Pm2 Pm 0.66648 0.00000 0.66705 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.83184 0.50000 0.33632 1.00000
  Th4 Th 0.16816 0.50000 0.66368 1.00000
  N1 N 0.58883 0.25731 0.32557 1.00000
  N2 N 0.76088 0.74144 0.00000 1.00000
  N3 N 0.41117 0.74269 0.67443 1.00000
  N4 N 0.08560 0.74269 0.32557 1.00000
  N5 N 0.91440 0.25731 0.67443 1.00000
  N6 N 0.23912 0.25856 1.00000 1.00000
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