CeEr3(PO4)4

Alexandria ALEX

Alex-ID: agm020863203 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

CeEr3(PO4)4

Alex-ID

agm020863203

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

298.02

Å³

Cell a

5.8090

Cell b

5.8090

Cell c

9.2735

α angle

83.67

β angle

96.33

γ angle

105.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CeEr3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0160

eV/atom

Formation energy

-3.4681

eV/atom

Corrected total energy

-203.8281

Raw total energy

-192.5915

Electronic Structure

Indirect band gap

0.1203

Direct band gap

0.1203

DOS at Fermi level

6.8825

Total magnetisation

1.0002

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

CePO4 ErPO4

Computed at

2025-03-01 04:02:16

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: agm020863203).

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 agm020863203
data_agm020863203
_cell_length_a     5.80902
_cell_length_b     5.80902
_cell_length_c     9.27351
_cell_angle_alpha  83.67039
_cell_angle_beta   96.32961
_cell_angle_gamma  105.94005
_cell_volume       298.01646
_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
  Ce1 Ce 0.68736 0.31264 0.93726 1.00000
  Er1 Er 0.18782 0.81218 0.43802 1.00000
  Er2 Er 0.31308 0.68692 0.06525 1.00000
  Er3 Er 0.81203 0.18797 0.55965 1.00000
  P1 P 0.06492 0.93508 0.80779 1.00000
  P2 P 0.55996 0.44004 0.31703 1.00000
  P3 P 0.94280 0.05720 0.19184 1.00000
  P4 P 0.43237 0.56763 0.68325 1.00000
  O1 O 0.89820 0.10180 0.81167 1.00000
  O2 O 0.39324 0.60676 0.32347 1.00000
  O3 O 0.04211 0.31116 0.11423 1.00000
  O4 O 0.52744 0.82193 0.60380 1.00000
  O5 O 0.68884 0.95789 0.11423 1.00000
  O6 O 0.17807 0.47256 0.60380 1.00000
  O7 O 0.07169 0.92831 0.64157 1.00000
  O8 O 0.56414 0.43586 0.14993 1.00000
  O9 O 0.10981 0.89019 0.18431 1.00000
  O10 O 0.59807 0.40193 0.67245 1.00000
  O11 O 0.97336 0.68577 0.89161 1.00000
  O12 O 0.46890 0.18417 0.39475 1.00000
  O13 O 0.31423 0.02664 0.89161 1.00000
  O14 O 0.81583 0.53110 0.39475 1.00000
  O15 O 0.93483 0.06517 0.35842 1.00000
  O16 O 0.42181 0.57819 0.84939 1.00000

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