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NaNd3Hf4O12

Alexandria ALEX

Alex-ID: agm044234993 · Space group: Amm2 (#38)

Basic Information

Formula
NaNd3Hf4O12
Alex-ID
agm044234993
Elements
4
Sites
20
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
268.37
ų
Cell a
5.6641
Å
Cell b
5.6641
Å
Cell c
8.3694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd3Hf4O12
Na
1.00 · 5.0%
Nd
3.00 · 15.0%
Hf
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-3.6273
eV/atom
Corrected total energy
-187.4935
eV
Raw total energy
-179.0661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
1.3042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

NaNdHf2O6 Nd2Hf2O7 Hf6O Na

Computed at

2024-12-28 10:41:25

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: agm044234993).

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 agm044234993
data_agm044234993
_cell_length_a     5.66409
_cell_length_b     5.66409
_cell_length_c     8.36940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.79278
_cell_volume       268.37486
_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
  Na1 Na 0.75944 0.24056 0.00000 1.00000
  Nd1 Nd 0.20720 0.79280 0.50000 1.00000
  Nd2 Nd 0.24307 0.75693 0.00000 1.00000
  Nd3 Nd 0.72863 0.27137 0.50000 1.00000
  Hf1 Hf 0.25497 0.25058 0.75627 1.00000
  Hf2 Hf 0.25497 0.25058 0.24373 1.00000
  Hf3 Hf 0.74942 0.74503 0.75627 1.00000
  Hf4 Hf 0.74942 0.74503 0.24373 1.00000
  O1 O 0.95869 0.04131 0.67983 1.00000
  O2 O 0.95869 0.04131 0.32017 1.00000
  O3 O 0.06817 0.56017 0.73823 1.00000
  O4 O 0.06817 0.56017 0.26177 1.00000
  O5 O 0.20438 0.23141 0.00000 1.00000
  O6 O 0.31075 0.26894 0.50000 1.00000
  O7 O 0.43983 0.93183 0.73823 1.00000
  O8 O 0.43983 0.93183 0.26177 1.00000
  O9 O 0.58529 0.41471 0.76811 1.00000
  O10 O 0.58529 0.41471 0.23189 1.00000
  O11 O 0.73106 0.68925 0.50000 1.00000
  O12 O 0.76859 0.79562 0.00000 1.00000
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