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CaPr(ReN3)2

Alexandria ALEX

Alex-ID: agm013379880 · Space group: C2/c (#15)

Basic Information

Formula
CaPr(ReN3)2
Alex-ID
agm013379880
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.16
ų
Cell a
7.4156
Å
Cell b
7.4156
Å
Cell c
6.2270
Å
α angle
75.99
°
β angle
75.99
°
γ angle
84.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(ReN3)2
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Re
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.8035
eV/atom
Corrected total energy
-174.8649
eV
Raw total energy
-174.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

PrReN3 CaReN3

Computed at

2024-09-20 14:54:55.398777

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: agm013379880).

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 agm013379880
data_agm013379880
_cell_length_a     7.41565
_cell_length_b     7.41565
_cell_length_c     6.22696
_cell_angle_alpha  75.99270
_cell_angle_beta   75.99270
_cell_angle_gamma  84.69244
_cell_volume       322.16082
_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
  Ca1 Ca 0.91498 0.08502 0.75000 1.00000
  Ca2 Ca 0.08502 0.91498 0.25000 1.00000
  Pr1 Pr 0.31049 0.68951 0.75000 1.00000
  Pr2 Pr 0.68951 0.31049 0.25000 1.00000
  Re1 Re 0.80223 0.61863 0.75669 1.00000
  Re2 Re 0.38137 0.19777 0.74331 1.00000
  Re3 Re 0.19777 0.38137 0.24331 1.00000
  Re4 Re 0.61863 0.80223 0.25669 1.00000
  N1 N 0.99796 0.76703 0.66041 1.00000
  N2 N 0.23297 0.00204 0.83959 1.00000
  N3 N 0.00204 0.23297 0.33959 1.00000
  N4 N 0.76703 0.99796 0.16041 1.00000
  N5 N 0.87109 0.38043 0.84119 1.00000
  N6 N 0.61957 0.12891 0.65881 1.00000
  N7 N 0.12891 0.61957 0.15881 1.00000
  N8 N 0.38043 0.87109 0.34119 1.00000
  N9 N 0.65779 0.64492 0.53313 1.00000
  N10 N 0.35508 0.34221 0.96687 1.00000
  N11 N 0.34221 0.35508 0.46687 1.00000
  N12 N 0.64492 0.65779 0.03313 1.00000
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