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Ca3NdNb2Cr2O12

Alexandria ALEX

Alex-ID: agm010762452 · Space group: P1 (#1)

Basic Information

Formula
Ca3NdNb2Cr2O12
Alex-ID
agm010762452
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.58
ų
Cell a
5.4879
Å
Cell b
5.6773
Å
Cell c
7.9145
Å
α angle
90.03
°
β angle
90.33
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3NdNb2Cr2O12
Ca
3.00 · 15.0%
Nd
1.00 · 5.0%
Nb
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-3.1259
eV/atom
Corrected total energy
-172.1803
eV
Raw total energy
-159.7269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
2.8659
Total magnetisation
7.0243
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

NdNbO4 Ca4Nb2O9 NdCrO3 Ca2NbCrO6 Cr

Computed at

2024-04-07 21:31:36

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: agm010762452).

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 agm010762452
data_agm010762452
_cell_length_a     5.48793
_cell_length_b     5.67731
_cell_length_c     7.91447
_cell_angle_alpha  90.02937
_cell_angle_beta   90.33375
_cell_angle_gamma  90.08214
_cell_volume       246.58429
_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 0.48568 0.44913 0.25242 1.00000
  Ca2 Ca 0.01312 0.94843 0.24777 1.00000
  Ca3 Ca 0.51515 0.55133 0.74839 1.00000
  Nd1 Nd 0.98590 0.05582 0.75125 1.00000
  Nb1 Nb 0.00150 0.50281 0.49451 1.00000
  Nb2 Nb 0.49861 0.99742 0.00628 1.00000
  Cr1 Cr 0.00037 0.50102 0.00109 1.00000
  Cr2 Cr 0.49907 0.00024 0.49891 1.00000
  O1 O 0.70952 0.29476 0.55306 1.00000
  O2 O 0.79620 0.79879 0.95202 1.00000
  O3 O 0.30062 0.70566 0.05362 1.00000
  O4 O 0.19600 0.20297 0.45235 1.00000
  O5 O 0.29354 0.70283 0.44964 1.00000
  O6 O 0.20168 0.19761 0.04401 1.00000
  O7 O 0.70557 0.28872 0.94365 1.00000
  O8 O 0.79810 0.79470 0.55126 1.00000
  O9 O 0.59625 0.03660 0.24657 1.00000
  O10 O 0.90041 0.53229 0.25370 1.00000
  O11 O 0.40502 0.96678 0.75384 1.00000
  O12 O 0.09771 0.47209 0.74566 1.00000
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