Er3Tm(PO4)4

Alexandria ALEX

Alex-ID: agm021001017 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Er3Tm(PO4)4

Alex-ID

agm021001017

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

286.47

Å³

Cell a

5.7323

Cell b

5.7323

Cell c

9.1542

α angle

83.70

β angle

96.30

γ angle

105.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3Tm(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-3.5177

eV/atom

Corrected total energy

-203.5551

Raw total energy

-192.3184

Electronic Structure

Indirect band gap

5.9291

Direct band gap

5.9291

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

TmPO4 ErPO4

Computed at

2025-02-27 19:12:39

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: agm021001017).

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 agm021001017
data_agm021001017
_cell_length_a     5.73234
_cell_length_b     5.73234
_cell_length_c     9.15424
_cell_angle_alpha  83.69895
_cell_angle_beta   96.30105
_cell_angle_gamma  105.95483
_cell_volume       286.47248
_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
  Er1 Er 0.18751 0.81249 0.43747 1.00000
  Er2 Er 0.31245 0.68755 0.06227 1.00000
  Er3 Er 0.81256 0.18744 0.56271 1.00000
  Tm1 Tm 0.68751 0.31249 0.93755 1.00000
  P1 P 0.06218 0.93782 0.81300 1.00000
  P2 P 0.56279 0.43721 0.31200 1.00000
  P3 P 0.93704 0.06296 0.18711 1.00000
  P4 P 0.43802 0.56198 0.68788 1.00000
  O1 O 0.89348 0.10652 0.82007 1.00000
  O2 O 0.39413 0.60587 0.31889 1.00000
  O3 O 0.03099 0.31932 0.10598 1.00000
  O4 O 0.53245 0.81829 0.60688 1.00000
  O5 O 0.68068 0.96901 0.10598 1.00000
  O6 O 0.18171 0.46755 0.60688 1.00000
  O7 O 0.06912 0.93088 0.64433 1.00000
  O8 O 0.56983 0.43017 0.14337 1.00000
  O9 O 0.10568 0.89432 0.18035 1.00000
  O10 O 0.60678 0.39322 0.68151 1.00000
  O11 O 0.96736 0.68101 0.89357 1.00000
  O12 O 0.46801 0.18103 0.39313 1.00000
  O13 O 0.31899 0.03264 0.89357 1.00000
  O14 O 0.81897 0.53199 0.39313 1.00000
  O15 O 0.93036 0.06964 0.35579 1.00000
  O16 O 0.43154 0.56846 0.85657 1.00000

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