Tb3Er(PO4)4

Alexandria ALEX

Alex-ID: agm020746751 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Tb3Er(PO4)4

Alex-ID

agm020746751

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

294.97

Å³

Cell a

5.7889

Cell b

5.7889

Cell c

9.2426

α angle

83.65

β angle

96.35

γ angle

105.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Er(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0007

eV/atom

Formation energy

-3.5059

eV/atom

Corrected total energy

-203.5718

Raw total energy

-192.3352

Electronic Structure

Indirect band gap

5.8820

Direct band gap

5.8820

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

ErPO4 TbPO4

Computed at

2025-01-21 09:44:49

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: agm020746751).

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 agm020746751
data_agm020746751
_cell_length_a     5.78893
_cell_length_b     5.78893
_cell_length_c     9.24256
_cell_angle_alpha  83.65206
_cell_angle_beta   96.34794
_cell_angle_gamma  105.92881
_cell_volume       294.96998
_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 0.81254 0.18746 0.56261 1.00000
  Tb2 Tb 0.68761 0.31239 0.93809 1.00000
  Tb3 Tb 0.18740 0.81260 0.43693 1.00000
  Er1 Er 0.31245 0.68755 0.06236 1.00000
  P1 P 0.93818 0.06182 0.18637 1.00000
  P2 P 0.43687 0.56313 0.68862 1.00000
  P3 P 0.06371 0.93629 0.81354 1.00000
  P4 P 0.56125 0.43875 0.31148 1.00000
  O1 O 0.10528 0.89472 0.17855 1.00000
  O2 O 0.60388 0.39612 0.68121 1.00000
  O3 O 0.31772 0.02931 0.89398 1.00000
  O4 O 0.81521 0.53284 0.39152 1.00000
  O5 O 0.97069 0.68228 0.89398 1.00000
  O6 O 0.46716 0.18479 0.39152 1.00000
  O7 O 0.93071 0.06929 0.35347 1.00000
  O8 O 0.42899 0.57101 0.85558 1.00000
  O9 O 0.89673 0.10327 0.82061 1.00000
  O10 O 0.39398 0.60602 0.31768 1.00000
  O11 O 0.68304 0.96684 0.10734 1.00000
  O12 O 0.18328 0.46815 0.60821 1.00000
  O13 O 0.03316 0.31696 0.10734 1.00000
  O14 O 0.53185 0.81672 0.60821 1.00000
  O15 O 0.07072 0.92928 0.64648 1.00000
  O16 O 0.56760 0.43240 0.14434 1.00000

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