Navigation

HEAS Data Platform · Materials Science Database

Ca2ReGeN5

Alexandria ALEX

Alex-ID: agm005149633 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2ReGeN5
Alex-ID
agm005149633
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
236.96
ų
Cell a
3.0727
Å
Cell b
7.1061
Å
Cell c
11.1152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ReGeN5
Ca
4.00 · 22.2%
Re
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-0.5565
eV/atom
Corrected total energy
-131.6803
eV
Raw total energy
-131.6803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.0595
Total magnetisation
0.1074
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

CaReN3 CaGeN2

Computed at

2023-01-16 17:26:03.474758

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: agm005149633).

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 agm005149633
data_agm005149633
_cell_length_a     3.07268
_cell_length_b     7.10606
_cell_length_c     11.11519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.48599
_cell_volume       236.95607
_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 0.86246 0.72492 0.80390 1.00000
  Ca2 Ca 0.07535 0.15070 0.66165 1.00000
  Ca3 Ca 0.13754 0.27508 0.30390 1.00000
  Ca4 Ca 0.92465 0.84930 0.16165 1.00000
  Re1 Re 0.76581 0.53163 0.53566 1.00000
  Re2 Re 0.23419 0.46837 0.03566 1.00000
  Ge1 Ge 0.56034 0.12068 0.93266 1.00000
  Ge2 Ge 0.43966 0.87932 0.43266 1.00000
  N1 N 0.35922 0.71845 0.00296 1.00000
  N2 N 0.70162 0.40325 0.91258 1.00000
  N3 N 0.49810 0.99620 0.78948 1.00000
  N4 N 0.27403 0.54806 0.65450 1.00000
  N5 N 0.93794 0.87589 0.53057 1.00000
  N6 N 0.64078 0.28155 0.50296 1.00000
  N7 N 0.29838 0.59675 0.41258 1.00000
  N8 N 0.50190 0.00380 0.28948 1.00000
  N9 N 0.72597 0.45194 0.15450 1.00000
  N10 N 0.06206 0.12411 0.03057 1.00000
Get direct link