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CaNdCrO4

Alexandria ALEX

Alex-ID: agm005249784 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CaNdCrO4
Alex-ID
agm005249784
Elements
4
Sites
14
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
182.10
ų
Cell a
6.5460
Å
Cell b
6.5460
Å
Cell c
5.6308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdCrO4
Ca
2.00 · 14.3%
Nd
2.00 · 14.3%
Cr
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-3.1364
eV/atom
Corrected total energy
-116.3708
eV
Raw total energy
-106.7265
eV

Electronic Structure

Indirect band gap
2.2502
eV
Direct band gap
2.2502
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

NdCrO3 CaO

Computed at

2023-05-06 18:29:28.221622

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: agm005249784).

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 agm005249784
data_agm005249784
_cell_length_a     6.54596
_cell_length_b     6.54596
_cell_length_c     5.63082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.99955
_cell_volume       182.09614
_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 0.60298 0.39702 0.48414 1.00000
  Ca2 Ca 0.39702 0.60298 0.98414 1.00000
  Nd1 Nd 0.88875 0.11125 0.51697 1.00000
  Nd2 Nd 0.11125 0.88875 0.01697 1.00000
  Cr1 Cr 0.25072 0.74928 0.50162 1.00000
  Cr2 Cr 0.74928 0.25072 0.00162 1.00000
  O1 O 0.47916 0.02598 0.74767 1.00000
  O2 O 0.52084 0.97402 0.24767 1.00000
  O3 O 0.02598 0.47916 0.24767 1.00000
  O4 O 0.97402 0.52084 0.74767 1.00000
  O5 O 0.41789 0.58211 0.56709 1.00000
  O6 O 0.07755 0.92245 0.43484 1.00000
  O7 O 0.58211 0.41789 0.06709 1.00000
  O8 O 0.92245 0.07755 0.93484 1.00000
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