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NdCr2SiO6

Alexandria ALEX

Alex-ID: agm004948003 · Space group: P1 (#1)

Basic Information

Formula
NdCr2SiO6
Alex-ID
agm004948003
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.54
ų
Cell a
5.2095
Å
Cell b
5.1643
Å
Cell c
5.8082
Å
α angle
63.92
°
β angle
60.59
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr2SiO6
Nd
1.00 · 10.0%
Cr
2.00 · 20.0%
Si
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
-2.7489
eV/atom
Corrected total energy
-86.6803
eV
Raw total energy
-78.4406
eV

Electronic Structure

Indirect band gap
1.5994
eV
Direct band gap
1.7568
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nd2Si2O7 Cr2O3 Cr

Computed at

2022-07-31 06:34:31.679926

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: agm004948003).

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 agm004948003
data_agm004948003
_cell_length_a     5.20945
_cell_length_b     5.16435
_cell_length_c     5.80821
_cell_angle_alpha  63.91767
_cell_angle_beta   60.59211
_cell_angle_gamma  60.69079
_cell_volume       114.54250
_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
  Nd1 Nd 0.81520 0.78637 0.61013 1.00000
  Cr1 Cr 0.52973 0.50978 0.42351 1.00000
  Cr2 Cr 0.00303 0.00907 0.98065 1.00000
  Si1 Si 0.32572 0.32550 0.02624 1.00000
  O1 O 0.56620 0.25833 0.20871 1.00000
  O2 O 0.21464 0.99257 0.21290 1.00000
  O3 O 0.95952 0.58466 0.21435 1.00000
  O4 O 0.36492 0.69752 0.77323 1.00000
  O5 O 0.70934 0.14529 0.79491 1.00000
  O6 O 0.17332 0.35252 0.77056 1.00000
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