Navigation

HEAS Data Platform · Materials Science Database

Pm2ReSnN5

Alexandria ALEX

Alex-ID: agm005155676 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2ReSnN5
Alex-ID
agm005155676
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
245.14
ų
Cell a
3.3949
Å
Cell b
7.2801
Å
Cell c
10.1997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ReSnN5
Pm
4.00 · 22.2%
Re
2.00 · 11.1%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.7146
eV/atom
Corrected total energy
-144.2919
eV
Raw total energy
-144.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.3113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

PmReN3 PmN SnN

Computed at

2023-01-16 23:41:19.882465

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: agm005155676).

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 agm005155676
data_agm005155676
_cell_length_a     3.39493
_cell_length_b     7.28006
_cell_length_c     10.19967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48356
_cell_volume       245.13965
_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 0.85664 0.71327 0.80369 1.00000
  Pm2 Pm 0.11222 0.22444 0.68769 1.00000
  Pm3 Pm 0.14336 0.28673 0.30369 1.00000
  Pm4 Pm 0.88778 0.77556 0.18769 1.00000
  Re1 Re 0.52252 0.04504 0.95579 1.00000
  Re2 Re 0.47748 0.95496 0.45579 1.00000
  Sn1 Sn 0.78312 0.56623 0.51333 1.00000
  Sn2 Sn 0.21688 0.43377 0.01333 1.00000
  N1 N 0.36957 0.73914 0.00245 1.00000
  N2 N 0.67340 0.34681 0.88157 1.00000
  N3 N 0.49026 0.98051 0.78030 1.00000
  N4 N 0.28319 0.56637 0.66129 1.00000
  N5 N 0.96041 0.92083 0.53786 1.00000
  N6 N 0.63043 0.26086 0.50245 1.00000
  N7 N 0.32660 0.65319 0.38157 1.00000
  N8 N 0.50974 0.01949 0.28030 1.00000
  N9 N 0.71681 0.43363 0.16129 1.00000
  N10 N 0.03959 0.07917 0.03786 1.00000
Get direct link