Tb(PO3)4
Alexandria ALEXAlex-ID: agm012886715 · Space group: I422 (#97)
Basic Information
Formula
Tb(PO3)4
Alex-ID
agm012886715
Elements
3
Sites
68
Space group
I422 (#97)
Crystal system
tetragonal
Volume
992.08
ų
Cell a
11.0755
Å
Cell b
11.0755
Å
Cell c
11.0755
Å
α angle
117.65
°
β angle
117.65
°
γ angle
94.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb(PO3)4
Tb
4.00 · 5.9%
P
16.00 · 23.5%
O
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0437
eV/atom
Formation energy
-2.7806
eV/atom
Corrected total energy
-532.1607
eV
Raw total energy
-498.4508
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
31.5501
Total magnetisation
4.4219
μB
Additional Information
Prototype ID
AB4C12_70_spg97
Decomposition
TbP5O14 Tb(PO3)3 O2
Computed at
2024-11-08 08:02:58.952351
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: agm012886715).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012886715
data_agm012886715
_cell_length_a 11.07553
_cell_length_b 11.07553
_cell_length_c 11.07553
_cell_angle_alpha 117.64549
_cell_angle_beta 117.64549
_cell_angle_gamma 94.12893
_cell_volume 992.08302
_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 0.21714 0.21714 0.00000 1.00000
Tb2 Tb 0.78286 0.78286 0.00000 1.00000
Tb3 Tb 0.00000 0.50000 0.50000 1.00000
Tb4 Tb 0.50000 0.00000 0.50000 1.00000
P1 P 0.93648 0.33268 0.08638 1.00000
P2 P 0.24629 0.85010 0.91362 1.00000
P3 P 0.75371 0.66732 0.60380 1.00000
P4 P 0.06352 0.14990 0.39620 1.00000
P5 P 0.66732 0.06352 0.91362 1.00000
P6 P 0.14990 0.75371 0.08638 1.00000
P7 P 0.33268 0.24629 0.39620 1.00000
P8 P 0.85010 0.93648 0.60380 1.00000
P9 P 0.78038 0.39616 0.83432 1.00000
P10 P 0.56184 0.94606 0.16568 1.00000
P11 P 0.43816 0.60384 0.38422 1.00000
P12 P 0.21962 0.05394 0.61578 1.00000
P13 P 0.60384 0.21962 0.16568 1.00000
P14 P 0.05394 0.43816 0.83432 1.00000
P15 P 0.39616 0.56184 0.61578 1.00000
P16 P 0.94606 0.78038 0.38422 1.00000
O1 O 0.78009 0.21991 0.00000 1.00000
O2 O 0.21991 0.78009 0.00000 1.00000
O3 O 0.78009 0.78009 0.56019 1.00000
O4 O 0.21991 0.21991 0.43981 1.00000
O5 O 0.02323 0.25681 0.02754 1.00000
O6 O 0.22927 0.99570 0.97246 1.00000
O7 O 0.77073 0.74319 0.76643 1.00000
O8 O 0.97677 0.00430 0.23357 1.00000
O9 O 0.74319 0.97677 0.97246 1.00000
O10 O 0.00430 0.77073 0.02754 1.00000
O11 O 0.25681 0.22927 0.23357 1.00000
O12 O 0.99570 0.02323 0.76643 1.00000
O13 O 0.00879 0.42630 0.26894 1.00000
O14 O 0.15736 0.73985 0.73106 1.00000
O15 O 0.84264 0.57370 0.58249 1.00000
O16 O 0.99121 0.26015 0.41751 1.00000
O17 O 0.57370 0.99121 0.73106 1.00000
O18 O 0.26015 0.84264 0.26894 1.00000
O19 O 0.42630 0.15736 0.41751 1.00000
O20 O 0.73985 0.00879 0.58249 1.00000
O21 O 0.88929 0.43231 0.01708 1.00000
O22 O 0.41523 0.87222 0.98292 1.00000
O23 O 0.58477 0.56769 0.45699 1.00000
O24 O 0.11071 0.12778 0.54301 1.00000
O25 O 0.56769 0.11071 0.98292 1.00000
O26 O 0.12778 0.58477 0.01708 1.00000
O27 O 0.43231 0.41523 0.54301 1.00000
O28 O 0.87222 0.88929 0.45699 1.00000
O29 O 0.65975 0.24969 0.72343 1.00000
O30 O 0.52626 0.93632 0.27657 1.00000
O31 O 0.47374 0.75031 0.41006 1.00000
O32 O 0.34025 0.06368 0.58994 1.00000
O33 O 0.75031 0.34025 0.27657 1.00000
O34 O 0.06368 0.47374 0.72343 1.00000
O35 O 0.24969 0.52626 0.58994 1.00000
O36 O 0.93632 0.65975 0.41006 1.00000
O37 O 0.74041 0.52793 0.85810 1.00000
O38 O 0.66982 0.88231 0.14190 1.00000
O39 O 0.33018 0.47207 0.21249 1.00000
O40 O 0.25959 0.11769 0.78751 1.00000
O41 O 0.47207 0.25959 0.14190 1.00000
O42 O 0.11769 0.33018 0.85810 1.00000
O43 O 0.52793 0.66982 0.78751 1.00000
O44 O 0.88231 0.74041 0.21249 1.00000
O45 O 0.88340 0.38340 0.76681 1.00000
O46 O 0.61660 0.11660 0.23319 1.00000
O47 O 0.38340 0.61660 0.50000 1.00000
O48 O 0.11660 0.88340 0.50000 1.00000
