TbCe3(PO4)4

Alexandria ALEX

Alex-ID: agm020685342 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

TbCe3(PO4)4

Alex-ID

agm020685342

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

321.05

Å³

Cell a

5.9577

Cell b

5.9577

Cell c

9.4984

α angle

83.72

β angle

96.28

γ angle

105.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbCe3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0188

eV/atom

Formation energy

-3.3994

eV/atom

Corrected total energy

-204.9891

Raw total energy

-193.7525

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

23.6916

Total magnetisation

-1.0103

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

CePO4 TbPO4

Computed at

2025-04-01 03:44:00

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: agm020685342).

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 agm020685342
data_agm020685342
_cell_length_a     5.95774
_cell_length_b     5.95774
_cell_length_c     9.49844
_cell_angle_alpha  83.72257
_cell_angle_beta   96.27743
_cell_angle_gamma  105.98713
_cell_volume       321.05143
_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 0.68709 0.31291 0.93807 1.00000
  Ce1 Ce 0.18820 0.81180 0.43670 1.00000
  Ce2 Ce 0.31124 0.68876 0.06145 1.00000
  Ce3 Ce 0.81337 0.18663 0.56406 1.00000
  P1 P 0.06017 0.93983 0.81620 1.00000
  P2 P 0.56493 0.43507 0.30865 1.00000
  P3 P 0.93298 0.06702 0.18382 1.00000
  P4 P 0.44193 0.55807 0.69124 1.00000
  O1 O 0.89787 0.10213 0.82606 1.00000
  O2 O 0.40297 0.59703 0.31848 1.00000
  O3 O 0.02317 0.31478 0.10565 1.00000
  O4 O 0.53567 0.80488 0.61392 1.00000
  O5 O 0.68522 0.97683 0.10565 1.00000
  O6 O 0.19512 0.46433 0.61392 1.00000
  O7 O 0.07008 0.92992 0.65375 1.00000
  O8 O 0.57433 0.42567 0.14630 1.00000
  O9 O 0.09482 0.90518 0.17502 1.00000
  O10 O 0.60493 0.39507 0.68574 1.00000
  O11 O 0.96451 0.68983 0.89094 1.00000
  O12 O 0.46917 0.18875 0.38651 1.00000
  O13 O 0.31017 0.03549 0.89094 1.00000
  O14 O 0.81125 0.53083 0.38651 1.00000
  O15 O 0.92553 0.07447 0.34632 1.00000
  O16 O 0.43533 0.56467 0.85414 1.00000

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