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Sr3NdHf2V2O12

Alexandria ALEX

Alex-ID: agm010802248 · Space group: P1 (#1)

Basic Information

Formula
Sr3NdHf2V2O12
Alex-ID
agm010802248
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.15
ų
Cell a
5.6900
Å
Cell b
5.7246
Å
Cell c
7.9869
Å
α angle
89.93
°
β angle
90.23
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3NdHf2V2O12
Sr
3.00 · 15.0%
Nd
1.00 · 5.0%
Hf
2.00 · 10.0%
V
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-3.4185
eV/atom
Corrected total energy
-175.8541
eV
Raw total energy
-164.0626
eV

Electronic Structure

Indirect band gap
0.8313
eV
Direct band gap
0.9383
eV
DOS at Fermi level
-0.0853
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

SrVO3 NdVO3 SrHfO3

Computed at

2024-04-08 11:11:50

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: agm010802248).

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 agm010802248
data_agm010802248
_cell_length_a     5.69001
_cell_length_b     5.72460
_cell_length_c     7.98685
_cell_angle_alpha  89.93458
_cell_angle_beta   90.23366
_cell_angle_gamma  90.43449
_cell_volume       260.14625
_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
  Sr1 Sr 0.49026 0.46945 0.25289 1.00000
  Sr2 Sr 0.00614 0.97987 0.25053 1.00000
  Sr3 Sr 0.50603 0.52803 0.74816 1.00000
  Nd1 Nd 0.99215 0.04098 0.74800 1.00000
  Hf1 Hf 0.00140 0.50439 0.49807 1.00000
  Hf2 Hf 0.50036 0.99805 0.00155 1.00000
  V1 V 0.00438 0.50139 0.99901 1.00000
  V2 V 0.49763 0.00005 0.50255 1.00000
  O1 O 0.72327 0.27297 0.54090 1.00000
  O2 O 0.79055 0.77929 0.95404 1.00000
  O3 O 0.27307 0.71327 0.03353 1.00000
  O4 O 0.21299 0.21671 0.47538 1.00000
  O5 O 0.28641 0.71821 0.46717 1.00000
  O6 O 0.21729 0.22666 0.02860 1.00000
  O7 O 0.73824 0.27168 0.95555 1.00000
  O8 O 0.79097 0.78958 0.54559 1.00000
  O9 O 0.56314 0.01208 0.25151 1.00000
  O10 O 0.93667 0.51108 0.23662 1.00000
  O11 O 0.40844 0.98677 0.74980 1.00000
  O12 O 0.06061 0.47950 0.76054 1.00000
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