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HEAS Data Platform · Materials Science Database

Ca11(CrN5)2

Alexandria ALEX

Alex-ID: agm005281153 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ca11(CrN5)2
Alex-ID
agm005281153
Elements
3
Sites
46
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
825.44
ų
Cell a
15.2159
Å
Cell b
15.2159
Å
Cell c
3.5653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca11(CrN5)2
Ca
22.00 · 47.8%
Cr
4.00 · 8.7%
N
20.00 · 43.5%

Energy & Stability

Energy above hull
0.3811
eV/atom
Formation energy
-0.6866
eV/atom
Corrected total energy
-273.1700
eV
Raw total energy
-273.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
20.1430
Total magnetisation
9.5888
μB

Additional Information

Prototype ID

A2B10C11_0_spg136

Decomposition

Ca5CrN5 Ca2N Ca3CrN3

Computed at

2024-10-06 05:34:36

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: agm005281153).

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 agm005281153
data_agm005281153
_cell_length_a     15.21586
_cell_length_b     15.21586
_cell_length_c     3.56527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       825.43902
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.97383 0.80034 0.50000 1.00000
  Ca4 Ca 0.02617 0.19966 0.50000 1.00000
  Ca5 Ca 0.52617 0.30034 0.00000 1.00000
  Ca6 Ca 0.47383 0.69966 0.00000 1.00000
  Ca7 Ca 0.80034 0.97383 0.50000 1.00000
  Ca8 Ca 0.19966 0.02617 0.50000 1.00000
  Ca9 Ca 0.30034 0.52617 0.00000 1.00000
  Ca10 Ca 0.69966 0.47383 0.00000 1.00000
  Ca11 Ca 0.65788 0.65788 0.50000 1.00000
  Ca12 Ca 0.34212 0.34212 0.50000 1.00000
  Ca13 Ca 0.84212 0.15788 0.00000 1.00000
  Ca14 Ca 0.15788 0.84212 0.00000 1.00000
  Ca15 Ca 0.37448 0.90035 0.50000 1.00000
  Ca16 Ca 0.62552 0.09965 0.50000 1.00000
  Ca17 Ca 0.12552 0.40035 0.00000 1.00000
  Ca18 Ca 0.87448 0.59965 0.00000 1.00000
  Ca19 Ca 0.90035 0.37448 0.50000 1.00000
  Ca20 Ca 0.09965 0.62552 0.50000 1.00000
  Ca21 Ca 0.40035 0.12552 0.00000 1.00000
  Ca22 Ca 0.59965 0.87448 0.00000 1.00000
  Cr1 Cr 0.30335 0.69665 0.50000 1.00000
  Cr2 Cr 0.69665 0.30335 0.50000 1.00000
  Cr3 Cr 0.19665 0.19665 0.00000 1.00000
  Cr4 Cr 0.80335 0.80335 0.00000 1.00000
  N1 N 0.08136 0.91864 0.50000 1.00000
  N2 N 0.91864 0.08136 0.50000 1.00000
  N3 N 0.41864 0.41864 0.00000 1.00000
  N4 N 0.58136 0.58136 0.00000 1.00000
  N5 N 0.48742 0.18687 0.50000 1.00000
  N6 N 0.51258 0.81313 0.50000 1.00000
  N7 N 0.01258 0.68687 0.00000 1.00000
  N8 N 0.98742 0.31313 0.00000 1.00000
  N9 N 0.18687 0.48742 0.50000 1.00000
  N10 N 0.81313 0.51258 0.50000 1.00000
  N11 N 0.68687 0.01258 0.00000 1.00000
  N12 N 0.31313 0.98742 0.00000 1.00000
  N13 N 0.22381 0.77619 0.50000 1.00000
  N14 N 0.77619 0.22381 0.50000 1.00000
  N15 N 0.27619 0.27619 0.00000 1.00000
  N16 N 0.72381 0.72381 0.00000 1.00000
  N17 N 0.38474 0.61526 0.50000 1.00000
  N18 N 0.61526 0.38474 0.50000 1.00000
  N19 N 0.11526 0.11526 0.00000 1.00000
  N20 N 0.88474 0.88474 0.00000 1.00000
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