Nd2ErGa5O12

Alexandria ALEX

Alex-ID: agm020274449 · Space group: I4_122 (#98)

Alexandria Database API

Basic Information

Formula

Nd2ErGa5O12

Alex-ID

agm020274449

Elements

Sites

Space group

I4_122 (#98)

Crystal system

tetragonal

Volume

989.44

Å³

Cell a

10.8727

Cell b

10.8727

Cell c

10.8727

α angle

109.54

β angle

109.54

γ angle

109.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd2ErGa5O12

8.00 · 10.0%

4.00 · 5.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0026

eV/atom

Formation energy

-2.9303

eV/atom

Corrected total energy

-589.4311

Raw total energy

-555.7212

Electronic Structure

Indirect band gap

3.1525

Direct band gap

3.1525

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D12_28_spg98

Decomposition

Er3Ga5O12 Nd3Ga5O12

Computed at

2024-12-08 21:51:56

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: agm020274449).

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 agm020274449
data_agm020274449
_cell_length_a     10.87270
_cell_length_b     10.87270
_cell_length_c     10.87270
_cell_angle_alpha  109.53628
_cell_angle_beta   109.53628
_cell_angle_gamma  109.34118
_cell_volume       989.43687
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Nd3 Nd 0.50017 0.62500 0.37517 1.00000
  Nd4 Nd 0.24983 0.12500 0.62483 1.00000
  Nd5 Nd 0.87500 0.75017 0.37517 1.00000
  Nd6 Nd 0.37500 0.49983 0.62483 1.00000
  Nd7 Nd 0.25000 0.75000 0.50000 1.00000
  Nd8 Nd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.74941 0.12500 0.12441 1.00000
  Er2 Er 0.00059 0.62500 0.87559 1.00000
  Er3 Er 0.37500 0.99941 0.12441 1.00000
  Er4 Er 0.87500 0.25059 0.87559 1.00000
  Ga1 Ga 0.50284 0.12500 0.87784 1.00000
  Ga2 Ga 0.24716 0.62500 0.12216 1.00000
  Ga3 Ga 0.37500 0.24718 0.37218 1.00000
  Ga4 Ga 0.87500 0.00282 0.62782 1.00000
  Ga5 Ga 0.75027 0.75027 0.00000 1.00000
  Ga6 Ga 0.99973 0.49973 0.50000 1.00000
  Ga7 Ga 0.75282 0.62500 0.62782 1.00000
  Ga8 Ga 0.99718 0.12500 0.37218 1.00000
  Ga9 Ga 0.87500 0.49716 0.12216 1.00000
  Ga10 Ga 0.37500 0.75284 0.87784 1.00000
  Ga11 Ga 0.50027 0.00027 0.50000 1.00000
  Ga12 Ga 0.24973 0.24973 0.00000 1.00000
  Ga13 Ga 0.62245 0.87696 0.24775 1.00000
  Ga14 Ga 0.12079 0.37304 0.24549 1.00000
  Ga15 Ga 0.12755 0.87530 0.75451 1.00000
  Ga16 Ga 0.62921 0.37470 0.75225 1.00000
  Ga17 Ga 0.62530 0.37079 0.24775 1.00000
  Ga18 Ga 0.12470 0.87245 0.24549 1.00000
  Ga19 Ga 0.62696 0.87921 0.75451 1.00000
  Ga20 Ga 0.12304 0.37755 0.75225 1.00000
  O1 O 0.79972 0.07807 0.32581 1.00000
  O2 O 0.99774 0.17193 0.22165 1.00000
  O3 O 0.95028 0.77609 0.77835 1.00000
  O4 O 0.75226 0.47391 0.67419 1.00000
  O5 O 0.22200 0.79600 0.87814 1.00000
  O6 O 0.52800 0.90614 0.07400 1.00000
  O7 O 0.91786 0.34386 0.12186 1.00000
  O8 O 0.83214 0.45400 0.92600 1.00000
  O9 O 0.09752 0.25621 0.04205 1.00000
  O10 O 0.21416 0.05547 0.95795 1.00000
  O11 O 0.53584 0.99379 0.34131 1.00000
  O12 O 0.65248 0.19453 0.65869 1.00000
  O13 O 0.44505 0.67332 0.16643 1.00000
  O14 O 0.24311 0.57668 0.27173 1.00000
  O15 O 0.30495 0.97137 0.72827 1.00000
  O16 O 0.50689 0.27863 0.83357 1.00000
  O17 O 0.02888 0.95820 0.63360 1.00000
  O18 O 0.72112 0.85472 0.42932 1.00000
  O19 O 0.32460 0.39528 0.36640 1.00000
  O20 O 0.42540 0.29180 0.57068 1.00000
  O21 O 0.14779 0.49356 0.45024 1.00000
  O22 O 0.04332 0.69755 0.54976 1.00000
  O23 O 0.70668 0.75644 0.15423 1.00000
  O24 O 0.60221 0.55245 0.84577 1.00000
  O25 O 0.72137 0.49311 0.16643 1.00000
  O26 O 0.02863 0.69505 0.27173 1.00000
  O27 O 0.42332 0.75689 0.72827 1.00000
  O28 O 0.32668 0.55495 0.83357 1.00000
  O29 O 0.60472 0.67540 0.63360 1.00000
  O30 O 0.70820 0.57460 0.42932 1.00000
  O31 O 0.04180 0.97112 0.36640 1.00000
  O32 O 0.14528 0.27888 0.57068 1.00000
  O33 O 0.30245 0.95668 0.45024 1.00000
  O34 O 0.50644 0.85221 0.54976 1.00000
  O35 O 0.44755 0.39779 0.15423 1.00000
  O36 O 0.24356 0.29332 0.84577 1.00000
  O37 O 0.52609 0.24774 0.32581 1.00000
  O38 O 0.22391 0.04972 0.22165 1.00000
  O39 O 0.82807 0.00226 0.77835 1.00000
  O40 O 0.92193 0.20028 0.67419 1.00000
  O41 O 0.65614 0.08214 0.87814 1.00000
  O42 O 0.54600 0.16786 0.07400 1.00000
  O43 O 0.20400 0.77800 0.12186 1.00000
  O44 O 0.09386 0.47200 0.92600 1.00000
  O45 O 0.94453 0.78584 0.04205 1.00000
  O46 O 0.74379 0.90248 0.95795 1.00000
  O47 O 0.80547 0.34752 0.34131 1.00000
  O48 O 0.00621 0.46416 0.65869 1.00000

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