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CaZr4Cr3N8

Alexandria ALEX

Alex-ID: agm042952136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaZr4Cr3N8
Alex-ID
agm042952136
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.55
ų
Cell a
6.2440
Å
Cell b
6.2440
Å
Cell c
6.2440
Å
α angle
61.93
°
β angle
61.93
°
γ angle
61.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZr4Cr3N8
Ca
1.00 · 6.3%
Zr
4.00 · 25.0%
Cr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-1.2426
eV/atom
Corrected total energy
-148.5663
eV
Raw total energy
-148.5663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4015
Total magnetisation
6.3315
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CaZr4N5 CrN

Computed at

2024-08-08 02:40:51.089930

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: agm042952136).

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 agm042952136
data_agm042952136
_cell_length_a     6.24398
_cell_length_b     6.24398
_cell_length_c     6.24398
_cell_angle_alpha  61.92541
_cell_angle_beta   61.92541
_cell_angle_gamma  61.92541
_cell_volume       179.55224
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74479 0.26442 0.74479 1.00000
  N2 N 0.74479 0.74479 0.26442 1.00000
  N3 N 0.74275 0.74275 0.74275 1.00000
  N4 N 0.26442 0.74479 0.74479 1.00000
  N5 N 0.73558 0.25521 0.25521 1.00000
  N6 N 0.25725 0.25725 0.25725 1.00000
  N7 N 0.25521 0.25521 0.73558 1.00000
  N8 N 0.25521 0.73558 0.25521 1.00000
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