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NaNdHf4O12

Alexandria ALEX

Alex-ID: agm005236355 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
NaNdHf4O12
Alex-ID
agm005236355
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
267.95
ų
Cell a
5.7121
Å
Cell b
5.7121
Å
Cell c
8.2122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdHf4O12
Na
1.00 · 5.6%
Nd
1.00 · 5.6%
Hf
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2694
eV/atom
Formation energy
-3.2024
eV/atom
Corrected total energy
-163.0475
eV
Raw total energy
-154.6200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
6.1219
Total magnetisation
4.0302
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

NaNdHf2O6 Nd2Hf2O7 NaO4 HfO2

Computed at

2023-05-07 16:40:15.370016

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: agm005236355).

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 agm005236355
data_agm005236355
_cell_length_a     5.71212
_cell_length_b     5.71212
_cell_length_c     8.21215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.80714
_cell_volume       267.94765
_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 0.50754 0.50754 0.50000 1.00000
  Nd1 Nd 0.98787 0.98787 0.00000 1.00000
  Hf1 Hf 0.00330 0.49457 0.73979 1.00000
  Hf2 Hf 0.00330 0.49457 0.26021 1.00000
  Hf3 Hf 0.49457 0.00330 0.26021 1.00000
  Hf4 Hf 0.49457 0.00330 0.73979 1.00000
  O1 O 0.78435 0.21510 0.78222 1.00000
  O2 O 0.21510 0.78435 0.78222 1.00000
  O3 O 0.21510 0.78435 0.21778 1.00000
  O4 O 0.78435 0.21510 0.21778 1.00000
  O5 O 0.29286 0.29286 0.70480 1.00000
  O6 O 0.75142 0.75142 0.80665 1.00000
  O7 O 0.75142 0.75142 0.19335 1.00000
  O8 O 0.29286 0.29286 0.29520 1.00000
  O9 O 0.04193 0.42583 0.00000 1.00000
  O10 O 0.93175 0.51867 0.50000 1.00000
  O11 O 0.42583 0.04193 0.00000 1.00000
  O12 O 0.51867 0.93175 0.50000 1.00000
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