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Tb(PO)2

Alexandria ALEX

Alex-ID: agm005277833 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Tb(PO)2
Alex-ID
agm005277833
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
659.48
ų
Cell a
10.3807
Å
Cell b
10.3807
Å
Cell c
10.3807
Å
α angle
128.91
°
β angle
128.91
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PO)2
Tb
4.00 · 20.0%
P
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.8784
eV/atom
Formation energy
-1.5595
eV/atom
Corrected total energy
-132.6629
eV
Raw total energy
-127.0446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
11.4680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1044_spg141

Decomposition

Tb3PO7 Tb2O3 P

Computed at

2023-05-08 08:36:34.344378

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: agm005277833).

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 agm005277833
data_agm005277833
_cell_length_a     10.38071
_cell_length_b     10.38071
_cell_length_c     10.38071
_cell_angle_alpha  128.90571
_cell_angle_beta   128.90571
_cell_angle_gamma  75.16233
_cell_volume       659.47796
_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 0.87500 0.62500 0.75000 1.00000
  Tb2 Tb 0.87500 0.12500 0.25000 1.00000
  Tb3 Tb 0.37500 0.12500 0.25000 1.00000
  Tb4 Tb 0.87500 0.12500 0.75000 1.00000
  P1 P 0.04448 0.19947 0.15499 1.00000
  P2 P 0.04448 0.88950 0.84501 1.00000
  P3 P 0.94947 0.29448 0.65499 1.00000
  P4 P 0.70552 0.36050 0.65499 1.00000
  P5 P 0.70552 0.05053 0.34501 1.00000
  P6 P 0.63950 0.29448 0.34501 1.00000
  P7 P 0.80053 0.95552 0.84501 1.00000
  P8 P 0.11050 0.95552 0.15499 1.00000
  O1 O 0.00589 0.32310 0.31721 1.00000
  O2 O 0.00589 0.68867 0.68279 1.00000
  O3 O 0.07310 0.25589 0.81721 1.00000
  O4 O 0.74411 0.56133 0.81721 1.00000
  O5 O 0.74411 0.92690 0.18279 1.00000
  O6 O 0.43867 0.25589 0.18279 1.00000
  O7 O 0.67690 0.99411 0.68279 1.00000
  O8 O 0.31133 0.99411 0.31721 1.00000
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