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Ca2Re2N5

Alexandria ALEX

Alex-ID: agm009778667 · Space group: Ima2 (#46)

Basic Information

Formula
Ca2Re2N5
Alex-ID
agm009778667
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
240.04
ų
Cell a
8.4603
Å
Cell b
8.4603
Å
Cell c
8.4603
Å
α angle
141.46
°
β angle
140.10
°
γ angle
56.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Re2N5
Ca
4.00 · 22.2%
Re
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.7313
eV/atom
Corrected total energy
-150.4888
eV
Raw total energy
-150.4888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

CaReN2 CaReN3

Computed at

2024-04-07 20:15:42

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: agm009778667).

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 agm009778667
data_agm009778667
_cell_length_a     8.46034
_cell_length_b     8.46034
_cell_length_c     8.46034
_cell_angle_alpha  141.46385
_cell_angle_beta   140.10091
_cell_angle_gamma  56.67478
_cell_volume       240.04158
_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 0.12603 0.60604 0.52062 1.00000
  Ca2 Ca 0.87397 0.39459 0.48001 1.00000
  Ca3 Ca 0.58542 0.10604 0.48001 1.00000
  Ca4 Ca 0.41458 0.89459 0.52062 1.00000
  Re1 Re 0.00000 0.00820 0.00820 1.00000
  Re2 Re 0.50000 0.50820 0.00820 1.00000
  Re3 Re 0.19003 0.20656 0.89659 1.00000
  Re4 Re 0.80997 0.70656 0.01654 1.00000
  N1 N 0.24063 0.24481 0.50775 1.00000
  N2 N 0.75937 0.26712 0.00418 1.00000
  N3 N 0.23706 0.74481 0.00418 1.00000
  N4 N 0.76294 0.76712 0.50775 1.00000
  N5 N 0.22178 0.17076 0.10590 1.00000
  N6 N 0.77822 0.88411 0.94898 1.00000
  N7 N 0.56486 0.67076 0.94898 1.00000
  N8 N 0.43514 0.38411 0.10590 1.00000
  N9 N 0.09057 0.88264 0.47321 1.00000
  N10 N 0.90943 0.38264 0.79207 1.00000
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