Y29Er3O48

Alexandria ALEX

Alex-ID: agm008177697 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Y29Er3O48

Alex-ID

agm008177697

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,220.73

Å³

Cell a

9.2530

Cell b

9.2572

Cell c

15.1161

α angle

90.03

β angle

90.02

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y29Er3O48

29.00 · 36.3%

3.00 · 3.8%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0003

eV/atom

Formation energy

-3.9819

eV/atom

Corrected total energy

-757.6613

Raw total energy

-723.9514

Electronic Structure

Indirect band gap

4.0519

Direct band gap

4.0589

DOS at Fermi level

0.0000

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

A3B29C48_0_spg1

Decomposition

Y2O3 Er2O3

Computed at

2024-12-31 17:08:33.971237

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: agm008177697).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008177697
data_agm008177697
_cell_length_a     9.25296
_cell_length_b     9.25721
_cell_length_c     15.11614
_cell_angle_alpha  90.03358
_cell_angle_beta   90.01899
_cell_angle_gamma  109.47273
_cell_volume       1220.73479
_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
  Y1 Y 0.84234 0.09242 0.62548 1.00000
  Y2 Y 0.65827 0.40756 0.87546 1.00000
  Y3 Y 0.98378 0.51605 0.73415 1.00000
  Y4 Y 0.23211 0.26635 0.98364 1.00000
  Y5 Y 0.75032 0.75062 0.75060 1.00000
  Y6 Y 0.24929 0.24993 0.75021 1.00000
  Y7 Y 0.50054 0.00013 0.99989 1.00000
  Y8 Y 0.00055 0.50014 0.49989 1.00000
  Y9 Y 0.39079 0.60858 0.85892 1.00000
  Y10 Y 0.89132 0.10875 0.35867 1.00000
  Y11 Y 0.64148 0.35873 0.60875 1.00000
  Y12 Y 0.51691 0.98420 0.76671 1.00000
  Y13 Y 0.26648 0.23400 0.51616 1.00000
  Y14 Y 0.34273 0.59262 0.62475 1.00000
  Y15 Y 0.15721 0.90766 0.87518 1.00000
  Y16 Y 0.65728 0.40811 0.37499 1.00000
  Y17 Y 0.84280 0.09306 0.12457 1.00000
  Y18 Y 0.48348 0.01575 0.23371 1.00000
  Y19 Y 0.73294 0.76623 0.48361 1.00000
  Y20 Y 0.10866 0.89128 0.64134 1.00000
  Y21 Y 0.74887 0.75005 0.24989 1.00000
  Y22 Y 0.25047 0.25041 0.25029 1.00000
  Y23 Y 0.49976 0.99954 0.49979 1.00000
  Y24 Y 0.60918 0.39144 0.14111 1.00000
  Y25 Y 0.01661 0.48390 0.26627 1.00000
  Y26 Y 0.76731 0.73389 0.01614 1.00000
  Y27 Y 0.15755 0.90697 0.37488 1.00000
  Y28 Y 0.34165 0.59182 0.12491 1.00000
  Y29 Y 0.14123 0.85764 0.10841 1.00000
  Er1 Er 0.85858 0.14254 0.89179 1.00000
  Er2 Er 0.99976 0.49952 0.99980 1.00000
  Er3 Er 0.35834 0.64148 0.39143 1.00000
  O1 O 0.90831 0.39534 0.86554 1.00000
  O2 O 0.61061 0.15154 0.88077 1.00000
  O3 O 0.40080 0.35787 0.87016 1.00000
  O4 O 0.99954 0.76005 0.77138 1.00000
  O5 O 0.89184 0.34900 0.61969 1.00000
  O6 O 0.64566 0.65688 0.88575 1.00000
  O7 O 0.73602 0.96458 0.99316 1.00000
  O8 O 0.59255 0.10367 0.63549 1.00000
  O9 O 0.28696 0.01664 0.74477 1.00000
  O10 O 0.09056 0.12467 0.86438 1.00000
  O11 O 0.25237 0.52672 0.98394 1.00000
  O12 O 0.75511 0.02698 0.48436 1.00000
  O13 O 0.72318 0.49481 0.73472 1.00000
  O14 O 0.37499 0.84362 0.88597 1.00000
  O15 O 0.87468 0.34342 0.38581 1.00000
  O16 O 0.40666 0.37529 0.63605 1.00000
  O17 O 0.77824 0.00669 0.76710 1.00000
  O18 O 0.85330 0.84266 0.61495 1.00000
  O19 O 0.76641 0.53737 0.50554 1.00000
  O20 O 0.21330 0.48393 0.75560 1.00000
  O21 O 0.01081 0.74685 0.97837 1.00000
  O22 O 0.51018 0.24924 0.47857 1.00000
  O23 O 0.50100 0.74045 0.72858 1.00000
  O24 O 0.09894 0.14165 0.63022 1.00000
  O25 O 0.90068 0.85767 0.36958 1.00000
  O26 O 0.49971 0.25988 0.27126 1.00000
  O27 O 0.48864 0.74995 0.52036 1.00000
  O28 O 0.98800 0.25229 0.02059 1.00000
  O29 O 0.14594 0.15705 0.38535 1.00000
  O30 O 0.23543 0.46423 0.49320 1.00000
  O31 O 0.78692 0.51690 0.24462 1.00000
  O32 O 0.12539 0.65663 0.61415 1.00000
  O33 O 0.59075 0.62477 0.36401 1.00000
  O34 O 0.22298 0.99465 0.23423 1.00000
  O35 O 0.62509 0.15640 0.11402 1.00000
  O36 O 0.90684 0.87539 0.13570 1.00000
  O37 O 0.24485 0.97293 0.51560 1.00000
  O38 O 0.27804 0.50657 0.26661 1.00000
  O39 O 0.74758 0.47319 0.01605 1.00000
  O40 O 0.35360 0.34284 0.11456 1.00000
  O41 O 0.26584 0.03702 0.00560 1.00000
  O42 O 0.40699 0.89337 0.36438 1.00000
  O43 O 0.71323 0.98417 0.25547 1.00000
  O44 O 0.11023 0.65096 0.38050 1.00000
  O45 O 0.00115 0.24030 0.22848 1.00000
  O46 O 0.59883 0.64146 0.12966 1.00000
  O47 O 0.39147 0.84841 0.11943 1.00000
  O48 O 0.09121 0.60170 0.13436 1.00000

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