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TbPO4

Alexandria ALEX

Alex-ID: agm005247276 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
TbPO4
Alex-ID
agm005247276
Elements
3
Sites
24
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
235.72
ų
Cell a
4.9705
Å
Cell b
6.8335
Å
Cell c
6.9400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPO4
Tb
4.00 · 16.7%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.4893
eV/atom
Formation energy
-3.0143
eV/atom
Corrected total energy
-191.8429
eV
Raw total energy
-180.6062
eV

Electronic Structure

Indirect band gap
3.6921
eV
Direct band gap
3.7574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_306_spg57

Decomposition

TbPO4

Computed at

2023-05-10 00:14:17.711673

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: agm005247276).

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 agm005247276
data_agm005247276
_cell_length_a     4.97046
_cell_length_b     6.83351
_cell_length_c     6.94005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.72380
_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 0.48882 0.75000 0.68981 1.00000
  Tb2 Tb 0.51118 0.25000 0.31019 1.00000
  Tb3 Tb 0.48882 0.25000 0.81019 1.00000
  Tb4 Tb 0.51118 0.75000 0.18981 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.00000 1.00000
  P4 P 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70785 0.56398 0.92498 1.00000
  O2 O 0.29215 0.06398 0.07502 1.00000
  O3 O 0.70785 0.43602 0.57502 1.00000
  O4 O 0.29215 0.93602 0.42498 1.00000
  O5 O 0.29215 0.43602 0.07502 1.00000
  O6 O 0.70785 0.93602 0.92498 1.00000
  O7 O 0.29215 0.56398 0.42498 1.00000
  O8 O 0.70785 0.06398 0.57502 1.00000
  O9 O 0.14735 0.50000 0.75000 1.00000
  O10 O 0.85265 0.00000 0.25000 1.00000
  O11 O 0.85265 0.50000 0.25000 1.00000
  O12 O 0.14735 0.00000 0.75000 1.00000
  O13 O 0.88447 0.75000 0.52433 1.00000
  O14 O 0.11553 0.25000 0.47567 1.00000
  O15 O 0.88447 0.25000 0.97567 1.00000
  O16 O 0.11553 0.75000 0.02433 1.00000
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