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La2PmTh3N6

Alexandria ALEX

Alex-ID: agm026480993 · Space group: C2/m (#12)

Basic Information

Formula
La2PmTh3N6
Alex-ID
agm026480993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.24
ų
Cell a
8.2355
Å
Cell b
8.2355
Å
Cell c
7.3675
Å
α angle
77.19
°
β angle
102.81
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmTh3N6
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Th
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.6997
eV/atom
Corrected total energy
-104.9834
eV
Raw total energy
-104.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

PmThN2 LaThN2

Computed at

2025-02-27 16:40:54

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: agm026480993).

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 agm026480993
data_agm026480993
_cell_length_a     8.23548
_cell_length_b     8.23548
_cell_length_c     7.36745
_cell_angle_alpha  77.19021
_cell_angle_beta   102.80979
_cell_angle_gamma  154.13988
_cell_volume       212.23583
_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
  La1 La 0.83405 0.16595 0.16812 1.00000
  La2 La 0.16595 0.83405 0.83188 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83405 0.16595 0.66543 1.00000
  Th3 Th 0.16595 0.83405 0.33457 1.00000
  N1 N 0.33134 0.66866 0.42994 1.00000
  N2 N 0.66009 0.33991 0.09702 1.00000
  N3 N 0.66866 0.33134 0.57006 1.00000
  N4 N 0.99529 0.00471 0.75586 1.00000
  N5 N 0.00471 0.99529 0.24414 1.00000
  N6 N 0.33991 0.66009 0.90298 1.00000
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