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Pm3Tm2PaN6

Alexandria ALEX

Alex-ID: agm041951069 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Tm2PaN6
Alex-ID
agm041951069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.03
ų
Cell a
6.0726
Å
Cell b
6.0726
Å
Cell c
6.1351
Å
α angle
80.53
°
β angle
99.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm2PaN6
Pm
3.00 · 25.0%
Tm
2.00 · 16.7%
Pa
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.8341
eV/atom
Corrected total energy
-102.4171
eV
Raw total energy
-102.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
2.5810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm2PaN3 Pm5PaN6 TmN

Computed at

2024-12-05 12:59:49

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: agm041951069).

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 agm041951069
data_agm041951069
_cell_length_a     6.07260
_cell_length_b     6.07260
_cell_length_c     6.13511
_cell_angle_alpha  80.53407
_cell_angle_beta   99.46593
_cell_angle_gamma  60.00226
_cell_volume       185.03351
_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 0.16875 0.16875 0.00000 1.00000
  Pm2 Pm 0.83125 0.83125 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.33378 0.33378 0.50000 1.00000
  Tm2 Tm 0.66622 0.66622 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  N1 N 0.39975 0.92403 0.72815 1.00000
  N2 N 0.24771 0.75229 0.27294 1.00000
  N3 N 0.60025 0.07597 0.27185 1.00000
  N4 N 0.07597 0.60025 0.72815 1.00000
  N5 N 0.75229 0.24771 0.72706 1.00000
  N6 N 0.92403 0.39975 0.27185 1.00000
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