Navigation

HEAS Data Platform · Materials Science Database

NaNd4Hf4(S2O5)2

Alexandria ALEX

Alex-ID: agm011017486 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaNd4Hf4(S2O5)2
Alex-ID
agm011017486
Elements
5
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.66
ų
Cell a
12.1883
Å
Cell b
12.1883
Å
Cell c
5.7391
Å
α angle
89.67
°
β angle
89.67
°
γ angle
152.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd4Hf4(S2O5)2
Na
1.00 · 4.3%
Nd
4.00 · 17.4%
Hf
4.00 · 17.4%
S
4.00 · 17.4%
O
10.00 · 43.5%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-3.3507
eV/atom
Corrected total energy
-203.3799
eV
Raw total energy
-193.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D4E10_0_spg12

Decomposition

NaNd3S4 Nd2SO2 NaNdS2 HfO2

Computed at

2024-04-07 19:07:04

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: agm011017486).

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 agm011017486
data_agm011017486
_cell_length_a     12.18827
_cell_length_b     12.18827
_cell_length_c     5.73912
_cell_angle_alpha  89.66918
_cell_angle_beta   89.66918
_cell_angle_gamma  152.71933
_cell_volume       390.65713
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.92166 0.57568 0.75173 1.00000
  Nd2 Nd 0.57568 0.92166 0.75173 1.00000
  Nd3 Nd 0.42432 0.07834 0.24827 1.00000
  Nd4 Nd 0.07834 0.42432 0.24827 1.00000
  Hf1 Hf 0.15758 0.32688 0.74215 1.00000
  Hf2 Hf 0.32688 0.15758 0.74215 1.00000
  Hf3 Hf 0.67312 0.84242 0.25785 1.00000
  Hf4 Hf 0.84242 0.67312 0.25785 1.00000
  S1 S 0.04793 0.45567 0.75165 1.00000
  S2 S 0.45567 0.04793 0.75165 1.00000
  S3 S 0.54433 0.95207 0.24835 1.00000
  S4 S 0.95207 0.54433 0.24835 1.00000
  O1 O 0.39594 0.60406 0.50000 1.00000
  O2 O 0.23819 0.23819 0.73783 1.00000
  O3 O 0.10455 0.89545 0.50000 1.00000
  O4 O 0.59636 0.40364 0.00000 1.00000
  O5 O 0.76181 0.76181 0.26217 1.00000
  O6 O 0.89606 0.10394 0.00000 1.00000
  O7 O 0.89545 0.10455 0.50000 1.00000
  O8 O 0.60406 0.39594 0.50000 1.00000
  O9 O 0.10394 0.89606 0.00000 1.00000
  O10 O 0.40364 0.59636 0.00000 1.00000
Get direct link