Navigation

HEAS Data Platform · Materials Science Database

TbNdHf2O7

Alexandria ALEX

Alex-ID: agm021604342 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbNdHf2O7
Alex-ID
agm021604342
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
299.74
ų
Cell a
7.5125
Å
Cell b
7.5125
Å
Cell c
7.5125
Å
α angle
120.02
°
β angle
120.01
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdHf2O7
Tb
2.00 · 9.1%
Nd
2.00 · 9.1%
Hf
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-4.0001
eV/atom
Corrected total energy
-216.0405
eV
Raw total energy
-206.2084
eV

Electronic Structure

Indirect band gap
3.6301
eV
Direct band gap
3.6301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Tb4Hf3O12 Nd2Hf2O7 HfO2

Computed at

2025-01-06 19:31:10

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: agm021604342).

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 agm021604342
data_agm021604342
_cell_length_a     7.51251
_cell_length_b     7.51251
_cell_length_c     7.51251
_cell_angle_alpha  120.02288
_cell_angle_beta   120.00627
_cell_angle_gamma  89.97476
_cell_volume       299.73941
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  O1 O 0.88217 0.63217 0.25000 1.00000
  O2 O 0.11783 0.36783 0.75000 1.00000
  O3 O 0.41534 0.66534 0.75000 1.00000
  O4 O 0.83434 0.08434 0.75000 1.00000
  O5 O 0.41297 0.08269 0.74785 1.00000
  O6 O 0.83484 0.66512 0.75215 1.00000
  O7 O 0.83484 0.08269 0.16972 1.00000
  O8 O 0.41297 0.66512 0.33028 1.00000
  O9 O 0.58466 0.33466 0.25000 1.00000
  O10 O 0.16566 0.91566 0.25000 1.00000
  O11 O 0.58703 0.91731 0.25215 1.00000
  O12 O 0.16516 0.33488 0.24785 1.00000
  O13 O 0.16516 0.91731 0.83028 1.00000
  O14 O 0.58703 0.33488 0.66972 1.00000
Get direct link