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TbHf(PO4)2

Alexandria ALEX

Alex-ID: agm002302201 · Space group: C2/m (#12)

Basic Information

Formula
TbHf(PO4)2
Alex-ID
agm002302201
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.97
ų
Cell a
5.1080
Å
Cell b
5.1080
Å
Cell c
6.6936
Å
α angle
90.07
°
β angle
90.07
°
γ angle
66.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHf(PO4)2
Tb
1.00 · 8.3%
Hf
1.00 · 8.3%
O
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
-3.2018
eV/atom
Corrected total energy
-103.4925
eV
Raw total energy
-97.8742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5140
eV
DOS at Fermi level
1.7587
Total magnetisation
0.5430
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

Hf2P2O9 TbPO4 HfO2 P

Computed at

2019-01-04 17:49:46

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: agm002302201).

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 agm002302201
data_agm002302201
_cell_length_a     5.10798
_cell_length_b     5.10798
_cell_length_c     6.69360
_cell_angle_alpha  90.07475
_cell_angle_beta   90.07473
_cell_angle_gamma  66.34110
_cell_volume       159.96678
_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 1.00000 0.50000 1.00000
  Hf1 Hf 0.00000 1.00000 0.00000 1.00000
  O1 O 0.77437 0.31459 0.22720 1.00000
  O2 O 0.23793 0.23792 0.94293 1.00000
  O3 O 0.26156 0.26156 0.56295 1.00000
  O4 O 0.73844 0.73844 0.43705 1.00000
  O5 O 0.76208 0.76208 0.05707 1.00000
  O6 O 0.31460 0.77436 0.22720 1.00000
  O7 O 0.68541 0.22563 0.77280 1.00000
  O8 O 0.22564 0.68541 0.77280 1.00000
  P1 P 0.34814 0.34813 0.76169 1.00000
  P2 P 0.65187 0.65186 0.23831 1.00000
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