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Pm3Tm2N4

Alexandria ALEX

Alex-ID: agm005694804 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3Tm2N4
Alex-ID
agm005694804
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.82
ų
Cell a
3.5143
Å
Cell b
3.5143
Å
Cell c
14.7540
Å
α angle
90.06
°
β angle
89.94
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm2N4
Pm
3.00 · 33.3%
Tm
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-1.5620
eV/atom
Corrected total energy
-69.0628
eV
Raw total energy
-69.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.2753
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm6N5 Pm TmN

Computed at

2023-06-27 19:21:11.359865

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: agm005694804).

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 agm005694804
data_agm005694804
_cell_length_a     3.51429
_cell_length_b     3.51429
_cell_length_c     14.75403
_cell_angle_alpha  90.06436
_cell_angle_beta   89.93562
_cell_angle_gamma  119.99263
_cell_volume       157.81517
_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 0.66561 0.33439 0.38001 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33439 0.66561 0.61999 1.00000
  Tm1 Tm 0.66720 0.33280 0.81014 1.00000
  Tm2 Tm 0.33280 0.66720 0.18986 1.00000
  N1 N 0.33364 0.66636 0.89462 1.00000
  N2 N 0.99913 0.00087 0.29117 1.00000
  N3 N 0.00087 0.99913 0.70883 1.00000
  N4 N 0.66636 0.33364 0.10538 1.00000
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