Er29Sc3O48

Alexandria ALEX

Alex-ID: agm008180239 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Er29Sc3O48

Alex-ID

agm008180239

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,154.77

Å³

Cell a

9.0699

Cell b

9.0935

Cell c

14.8476

α angle

90.19

β angle

90.07

γ angle

109.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er29Sc3O48

29.00 · 36.3%

3.00 · 3.8%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0079

eV/atom

Formation energy

-4.0463

eV/atom

Corrected total energy

-713.0132

Raw total energy

-679.3033

Electronic Structure

Indirect band gap

4.0174

Direct band gap

4.0203

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A3B29C48_0_spg1

Decomposition

Er3ScO6 Er2O3

Computed at

2024-12-11 17:10:09

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: agm008180239).

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 agm008180239
data_agm008180239
_cell_length_a     9.06989
_cell_length_b     9.09351
_cell_length_c     14.84757
_cell_angle_alpha  90.19049
_cell_angle_beta   90.07132
_cell_angle_gamma  109.43881
_cell_volume       1154.77002
_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 0.84203 0.09255 0.62687 1.00000
  Er2 Er 0.66128 0.40753 0.87691 1.00000
  Er3 Er 0.98434 0.51565 0.73518 1.00000
  Er4 Er 0.22688 0.26682 0.98334 1.00000
  Er5 Er 0.75128 0.75234 0.75257 1.00000
  Er6 Er 0.24745 0.25029 0.75075 1.00000
  Er7 Er 0.50249 0.00074 0.99941 1.00000
  Er8 Er 0.00262 0.50074 0.49936 1.00000
  Er9 Er 0.38948 0.60830 0.85946 1.00000
  Er10 Er 0.89137 0.10872 0.35850 1.00000
  Er11 Er 0.64218 0.35884 0.60882 1.00000
  Er12 Er 0.51901 0.98593 0.76804 1.00000
  Er13 Er 0.26700 0.23452 0.51575 1.00000
  Er14 Er 0.34390 0.59335 0.62379 1.00000
  Er15 Er 0.15629 0.90795 0.87576 1.00000
  Er16 Er 0.65616 0.40951 0.37513 1.00000
  Er17 Er 0.84381 0.09478 0.12319 1.00000
  Er18 Er 0.48273 0.01403 0.23336 1.00000
  Er19 Er 0.73067 0.76620 0.48329 1.00000
  Er20 Er 0.10849 0.89140 0.64160 1.00000
  Er21 Er 0.74530 0.75032 0.24944 1.00000
  Er22 Er 0.25169 0.25113 0.25121 1.00000
  Er23 Er 0.49898 0.99780 0.49908 1.00000
  Er24 Er 0.61044 0.39174 0.14076 1.00000
  Er25 Er 0.01740 0.48431 0.26641 1.00000
  Er26 Er 0.77062 0.73368 0.01572 1.00000
  Er27 Er 0.15765 0.90495 0.37442 1.00000
  Er28 Er 0.33882 0.58988 0.12449 1.00000
  Er29 Er 0.14095 0.85407 0.10729 1.00000
  Sc1 Sc 0.85841 0.14567 0.89325 1.00000
  Sc2 Sc 0.99881 0.49733 0.99928 1.00000
  Sc3 Sc 0.35759 0.64173 0.39143 1.00000
  O1 O 0.91153 0.39351 0.86765 1.00000
  O2 O 0.61583 0.15314 0.88230 1.00000
  O3 O 0.40016 0.35606 0.87167 1.00000
  O4 O 0.00006 0.75993 0.77167 1.00000
  O5 O 0.89323 0.34930 0.61967 1.00000
  O6 O 0.64468 0.65587 0.88693 1.00000
  O7 O 0.74265 0.96848 0.98962 1.00000
  O8 O 0.59178 0.10310 0.63595 1.00000
  O9 O 0.28672 0.01791 0.74608 1.00000
  O10 O 0.08214 0.12511 0.86549 1.00000
  O11 O 0.24478 0.52613 0.98290 1.00000
  O12 O 0.75576 0.02752 0.48458 1.00000
  O13 O 0.72346 0.49455 0.73589 1.00000
  O14 O 0.37545 0.84441 0.88606 1.00000
  O15 O 0.87424 0.34355 0.38538 1.00000
  O16 O 0.40656 0.37526 0.63643 1.00000
  O17 O 0.78191 0.01183 0.77125 1.00000
  O18 O 0.85143 0.84244 0.61604 1.00000
  O19 O 0.76668 0.53839 0.50553 1.00000
  O20 O 0.21452 0.48489 0.75554 1.00000
  O21 O 0.01294 0.73930 0.97718 1.00000
  O22 O 0.51029 0.24844 0.47807 1.00000
  O23 O 0.50236 0.74231 0.72833 1.00000
  O24 O 0.09897 0.14222 0.62990 1.00000
  O25 O 0.89938 0.85505 0.36918 1.00000
  O26 O 0.50062 0.25901 0.27115 1.00000
  O27 O 0.48574 0.74895 0.51851 1.00000
  O28 O 0.98274 0.25810 0.01933 1.00000
  O29 O 0.14558 0.15619 0.38521 1.00000
  O30 O 0.24022 0.46712 0.48955 1.00000
  O31 O 0.78636 0.51872 0.24531 1.00000
  O32 O 0.12601 0.65667 0.61438 1.00000
  O33 O 0.58283 0.62501 0.36398 1.00000
  O34 O 0.22253 0.99358 0.23387 1.00000
  O35 O 0.62474 0.15575 0.11381 1.00000
  O36 O 0.90730 0.87551 0.13517 1.00000
  O37 O 0.24423 0.97221 0.51532 1.00000
  O38 O 0.28101 0.51092 0.26934 1.00000
  O39 O 0.75524 0.47341 0.01713 1.00000
  O40 O 0.35237 0.34282 0.11444 1.00000
  O41 O 0.26428 0.03716 0.00575 1.00000
  O42 O 0.40686 0.88603 0.36335 1.00000
  O43 O 0.71404 0.98564 0.25481 1.00000
  O44 O 0.11385 0.65070 0.38102 1.00000
  O45 O 0.00288 0.24144 0.22774 1.00000
  O46 O 0.59825 0.64112 0.12747 1.00000
  O47 O 0.39177 0.84677 0.11841 1.00000
  O48 O 0.08691 0.59564 0.13183 1.00000

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