Dy3Tm9(Ga5O12)4

Alexandria ALEX

Alex-ID: agm018274875 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Dy3Tm9(Ga5O12)4

Alex-ID

agm018274875

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

938.79

Å³

Cell a

10.6848

Cell b

10.6848

Cell c

12.3336

α angle

54.74

β angle

125.26

γ angle

109.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3Tm9(Ga5O12)4

3.00 · 3.8%

9.00 · 11.3%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0003

eV/atom

Formation energy

-2.9888

eV/atom

Corrected total energy

-591.7372

Raw total energy

-558.0273

Electronic Structure

Indirect band gap

3.3304

Direct band gap

3.3304

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B9C20D48_0_spg5

Decomposition

Tm3Ga5O12 Dy3Ga5O12

Computed at

2025-01-28 20:21:40

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: agm018274875).

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 agm018274875
data_agm018274875
_cell_length_a     10.68478
_cell_length_b     10.68478
_cell_length_c     12.33365
_cell_angle_alpha  54.73908
_cell_angle_beta   125.26092
_cell_angle_gamma  109.47915
_cell_volume       938.78940
_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
  Dy1 Dy 0.37504 0.62519 0.12522 1.00000
  Dy2 Dy 0.62519 0.37504 0.87478 1.00000
  Dy3 Dy 0.37479 0.37479 0.00000 1.00000
  Tm1 Tm 0.62510 0.62510 0.50000 1.00000
  Tm2 Tm 0.50005 0.99948 0.12536 1.00000
  Tm3 Tm 0.99948 0.50005 0.87464 1.00000
  Tm4 Tm 0.12486 0.87489 0.37502 1.00000
  Tm5 Tm 0.87489 0.12486 0.62498 1.00000
  Tm6 Tm 0.12492 0.12492 0.50000 1.00000
  Tm7 Tm 0.87496 0.87496 0.00000 1.00000
  Tm8 Tm 0.00004 0.49997 0.37505 1.00000
  Tm9 Tm 0.49997 0.00004 0.62495 1.00000
  Ga1 Ga 0.24904 0.75109 0.74874 1.00000
  Ga2 Ga 0.24946 0.75051 0.24985 1.00000
  Ga3 Ga 0.75109 0.24904 0.25126 1.00000
  Ga4 Ga 0.75051 0.24946 0.75015 1.00000
  Ga5 Ga 0.24952 0.24879 0.25060 1.00000
  Ga6 Ga 0.24879 0.24952 0.74940 1.00000
  Ga7 Ga 0.75108 0.75005 0.25081 1.00000
  Ga8 Ga 0.75005 0.75108 0.74919 1.00000
  Ga9 Ga 0.62603 0.37427 0.37629 1.00000
  Ga10 Ga 0.37427 0.62603 0.62371 1.00000
  Ga11 Ga 0.12431 0.12431 0.00000 1.00000
  Ga12 Ga 0.87496 0.87496 0.50000 1.00000
  Ga13 Ga 0.49989 0.99982 0.87500 1.00000
  Ga14 Ga 0.99982 0.49989 0.12500 1.00000
  Ga15 Ga 0.87578 0.12424 0.12574 1.00000
  Ga16 Ga 0.12424 0.87578 0.87426 1.00000
  Ga17 Ga 0.37476 0.37476 0.50000 1.00000
  Ga18 Ga 0.62576 0.62576 0.00000 1.00000
  Ga19 Ga 0.99937 0.50012 0.62467 1.00000
  Ga20 Ga 0.50012 0.99937 0.37533 1.00000
  O1 O 0.16456 0.72039 0.87250 1.00000
  O2 O 0.27956 0.83490 0.07201 1.00000
  O3 O 0.72039 0.16456 0.12750 1.00000
  O4 O 0.83490 0.27956 0.92799 1.00000
  O5 O 0.62772 0.42759 0.04381 1.00000
  O6 O 0.42759 0.62772 0.95619 1.00000
  O7 O 0.37499 0.57334 0.34536 1.00000
  O8 O 0.57334 0.37499 0.65464 1.00000
  O9 O 0.45745 0.84424 0.33226 1.00000
  O10 O 0.54374 0.15406 0.22028 1.00000
  O11 O 0.15406 0.54374 0.77972 1.00000
  O12 O 0.84424 0.45745 0.66774 1.00000
  O13 O 0.33246 0.78134 0.62450 1.00000
  O14 O 0.21820 0.66751 0.42629 1.00000
  O15 O 0.78134 0.33246 0.37550 1.00000
  O16 O 0.66751 0.21820 0.57371 1.00000
  O17 O 0.87557 0.07260 0.45866 1.00000
  O18 O 0.07260 0.87557 0.54134 1.00000
  O19 O 0.12430 0.92675 0.15594 1.00000
  O20 O 0.92675 0.12430 0.84406 1.00000
  O21 O 0.04186 0.65569 0.16701 1.00000
  O22 O 0.95833 0.34389 0.28121 1.00000
  O23 O 0.34389 0.95833 0.71879 1.00000
  O24 O 0.65569 0.04186 0.83299 1.00000
  O25 O 0.33282 0.21883 0.45813 1.00000
  O26 O 0.21883 0.33282 0.54187 1.00000
  O27 O 0.78131 0.66733 0.15613 1.00000
  O28 O 0.66733 0.78131 0.84387 1.00000
  O29 O 0.87564 0.92659 0.16756 1.00000
  O30 O 0.07333 0.12415 0.28185 1.00000
  O31 O 0.12415 0.07333 0.71815 1.00000
  O32 O 0.92659 0.87564 0.83244 1.00000
  O33 O 0.04146 0.34423 0.62473 1.00000
  O34 O 0.95846 0.65585 0.42722 1.00000
  O35 O 0.34423 0.04146 0.37527 1.00000
  O36 O 0.65585 0.95846 0.57278 1.00000
  O37 O 0.16509 0.27959 0.04243 1.00000
  O38 O 0.27959 0.16509 0.95757 1.00000
  O39 O 0.71915 0.83213 0.34471 1.00000
  O40 O 0.83213 0.71915 0.65529 1.00000
  O41 O 0.62780 0.57189 0.33560 1.00000
  O42 O 0.42794 0.37244 0.22166 1.00000
  O43 O 0.37244 0.42794 0.77834 1.00000
  O44 O 0.57189 0.62780 0.66440 1.00000
  O45 O 0.45624 0.15458 0.87511 1.00000
  O46 O 0.54388 0.84536 0.07380 1.00000
  O47 O 0.15458 0.45624 0.12489 1.00000
  O48 O 0.84536 0.54388 0.92620 1.00000

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