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AcPr2ReN5

Alexandria ALEX

Alex-ID: agm005147135 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
AcPr2ReN5
Alex-ID
agm005147135
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
284.74
ų
Cell a
6.9884
Å
Cell b
6.9884
Å
Cell c
7.6427
Å
α angle
117.21
°
β angle
117.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2ReN5
Ac
2.00 · 11.1%
Pr
4.00 · 22.2%
Re
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2348
eV/atom
Corrected total energy
-153.9827
eV
Raw total energy
-153.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

AcPr2ReN5

Computed at

2023-01-16 21:30:47.902765

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: agm005147135).

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 agm005147135
data_agm005147135
_cell_length_a     6.98842
_cell_length_b     6.98842
_cell_length_c     7.64268
_cell_angle_alpha  117.20640
_cell_angle_beta   117.20640
_cell_angle_gamma  90.00000
_cell_volume       284.73685
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.17517 0.32483 0.00000 1.00000
  Pr2 Pr 0.67517 0.17517 1.00000 1.00000
  Pr3 Pr 0.32483 0.82483 0.00000 1.00000
  Pr4 Pr 0.82483 0.67517 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  N1 N 0.00449 0.50449 0.29914 1.00000
  N2 N 0.70534 0.20534 0.70086 1.00000
  N3 N 0.99551 0.49551 0.70086 1.00000
  N4 N 0.20534 0.99551 0.70086 1.00000
  N5 N 0.49551 0.70534 0.70086 1.00000
  N6 N 0.79466 0.00449 0.29914 1.00000
  N7 N 0.50449 0.29466 0.29914 1.00000
  N8 N 0.29466 0.79466 0.29914 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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