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Ac2PmReN5

Alexandria ALEX

Alex-ID: agm005177101 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac2PmReN5
Alex-ID
agm005177101
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
298.19
ų
Cell a
7.0486
Å
Cell b
7.0486
Å
Cell c
7.8016
Å
α angle
116.86
°
β angle
116.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmReN5
Ac
4.00 · 22.2%
Pm
2.00 · 11.1%
Re
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-1.0810
eV/atom
Corrected total energy
-149.8130
eV
Raw total energy
-149.8130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1661
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ac2ReN4 PmN

Computed at

2023-01-25 18:54:54.476552

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: agm005177101).

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 agm005177101
data_agm005177101
_cell_length_a     7.04859
_cell_length_b     7.04859
_cell_length_c     7.80158
_cell_angle_alpha  116.85544
_cell_angle_beta   116.85544
_cell_angle_gamma  90.00000
_cell_volume       298.19228
_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
  Ac1 Ac 0.17485 0.32515 0.00000 1.00000
  Ac2 Ac 0.67485 0.17485 0.00000 1.00000
  Ac3 Ac 0.32515 0.82515 1.00000 1.00000
  Ac4 Ac 0.82515 0.67485 0.00000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  N1 N 0.00856 0.50856 0.31170 1.00000
  N2 N 0.69686 0.19686 0.68830 1.00000
  N3 N 0.99144 0.49144 0.68830 1.00000
  N4 N 0.19686 0.99144 0.68830 1.00000
  N5 N 0.49144 0.69686 0.68830 1.00000
  N6 N 0.80314 0.00856 0.31170 1.00000
  N7 N 0.50856 0.30314 0.31170 1.00000
  N8 N 0.30314 0.80314 0.31170 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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