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SrNdTmHfO6

Alexandria ALEX

Alex-ID: agm011609856 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrNdTmHfO6
Alex-ID
agm011609856
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.12
ų
Cell a
5.7829
Å
Cell b
5.9617
Å
Cell c
8.2703
Å
α angle
89.73
°
β angle
89.87
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdTmHfO6
Sr
2.00 · 10.0%
Nd
2.00 · 10.0%
Tm
2.00 · 10.0%
Hf
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-3.8580
eV/atom
Corrected total energy
-178.4326
eV
Raw total energy
-170.0051
eV

Electronic Structure

Indirect band gap
4.7937
eV
Direct band gap
4.7957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Nd3TmO6 SrHfO3 Tm2O3

Computed at

2025-02-02 21:23:28

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: agm011609856).

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 agm011609856
data_agm011609856
_cell_length_a     5.78291
_cell_length_b     5.96168
_cell_length_c     8.27032
_cell_angle_alpha  89.73259
_cell_angle_beta   89.87224
_cell_angle_gamma  89.86145
_cell_volume       285.12141
_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 0.01233 0.04434 0.74853 1.00000
  Sr2 Sr 0.98767 0.95566 0.25147 1.00000
  Nd1 Nd 0.48298 0.55339 0.74974 1.00000
  Nd2 Nd 0.51702 0.44661 0.25026 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  O1 O 0.79560 0.22238 0.05993 1.00000
  O2 O 0.68597 0.70315 0.44165 1.00000
  O3 O 0.20440 0.77762 0.94007 1.00000
  O4 O 0.31403 0.29685 0.55835 1.00000
  O5 O 0.70604 0.69151 0.05731 1.00000
  O6 O 0.78209 0.20444 0.44672 1.00000
  O7 O 0.29396 0.30849 0.94269 1.00000
  O8 O 0.21791 0.79556 0.55328 1.00000
  O9 O 0.59628 0.94858 0.74162 1.00000
  O10 O 0.88351 0.47162 0.75887 1.00000
  O11 O 0.40372 0.05142 0.25838 1.00000
  O12 O 0.11649 0.52838 0.24113 1.00000
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