CaNd2Hf(GaO3)4

Alexandria ALEX

Alex-ID: agm011229699 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaNd2Hf(GaO3)4

Alex-ID

agm011229699

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,031.98

Å³

Cell a

10.9628

Cell b

11.0304

Cell c

11.0360

α angle

109.32

β angle

109.41

γ angle

109.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaNd2Hf(GaO3)4

4.00 · 5.0%

8.00 · 10.0%

4.00 · 5.0%

16.00 · 20.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.1034

eV/atom

Corrected total energy

-620.7363

Raw total energy

-587.0264

Electronic Structure

Indirect band gap

3.3284

Direct band gap

3.3417

DOS at Fermi level

0.0000

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

ABC2D4E12_61_spg2

Decomposition

CaNd2Hf(GaO3)4

Computed at

2024-08-25 00:00:00.197498

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: agm011229699).

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 agm011229699
data_agm011229699
_cell_length_a     10.96283
_cell_length_b     11.03043
_cell_length_c     11.03598
_cell_angle_alpha  109.31840
_cell_angle_beta   109.40537
_cell_angle_gamma  109.31997
_cell_volume       1031.97957
_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
  Ca1 Ca 0.62222 0.23622 0.37052 1.00000
  Ca2 Ca 0.87233 0.12075 0.24326 1.00000
  Ca3 Ca 0.12767 0.87925 0.75674 1.00000
  Ca4 Ca 0.37778 0.76378 0.62948 1.00000
  Nd1 Nd 0.25008 0.62444 0.87594 1.00000
  Nd2 Nd 0.62813 0.37199 0.74958 1.00000
  Nd3 Nd 0.12658 0.25108 0.88043 1.00000
  Nd4 Nd 0.25039 0.12289 0.37022 1.00000
  Nd5 Nd 0.87342 0.74892 0.11957 1.00000
  Nd6 Nd 0.74961 0.87711 0.62978 1.00000
  Nd7 Nd 0.37187 0.62801 0.25042 1.00000
  Nd8 Nd 0.74992 0.37556 0.12406 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.88413 0.63675 0.76108 1.00000
  Ga2 Ga 0.62323 0.74901 0.87202 1.00000
  Ga3 Ga 0.86897 0.25293 0.62761 1.00000
  Ga4 Ga 0.24687 0.87036 0.12825 1.00000
  Ga5 Ga 0.25389 0.37461 0.63186 1.00000
  Ga6 Ga 0.50000 0.50000 0.00000 1.00000
  Ga7 Ga 0.00000 0.00000 0.00000 1.00000
  Ga8 Ga 0.62527 0.87439 0.24942 1.00000
  Ga9 Ga 0.37473 0.12561 0.75058 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ga11 Ga 0.75313 0.12964 0.87175 1.00000
  Ga12 Ga 0.74611 0.62539 0.36814 1.00000
  Ga13 Ga 0.13103 0.74707 0.37239 1.00000
  Ga14 Ga 0.00000 0.50000 0.00000 1.00000
  Ga15 Ga 0.37677 0.25099 0.12798 1.00000
  Ga16 Ga 0.11587 0.36325 0.23892 1.00000
  O1 O 0.29798 0.87852 0.98380 1.00000
  O2 O 0.42107 0.29417 0.32259 1.00000
  O3 O 0.68831 0.49034 0.60954 1.00000
  O4 O 0.02759 0.62511 0.70799 1.00000
  O5 O 0.47399 0.79369 0.87769 1.00000
  O6 O 0.20291 0.51756 0.62250 1.00000
  O7 O 0.87803 0.29870 0.48186 1.00000
  O8 O 0.02162 0.40314 0.82135 1.00000
  O9 O 0.67321 0.20225 0.58215 1.00000
  O10 O 0.39881 0.01629 0.32102 1.00000
  O11 O 0.62244 0.02061 0.20201 1.00000
  O12 O 0.61768 0.59552 0.91472 1.00000
  O13 O 0.07945 0.17278 0.19953 1.00000
  O14 O 0.40444 0.37870 0.58554 1.00000
  O15 O 0.29904 0.41763 0.82533 1.00000
  O16 O 0.10479 0.18274 0.48245 1.00000
  O17 O 0.88306 0.58464 0.90686 1.00000
  O18 O 0.81857 0.89851 0.01589 1.00000
  O19 O 0.91575 0.10024 0.62192 1.00000
  O20 O 0.20014 0.67484 0.08130 1.00000
  O21 O 0.58537 0.88023 0.40374 1.00000
  O22 O 0.82038 0.91562 0.29349 1.00000
  O23 O 0.52357 0.32131 0.90255 1.00000
  O24 O 0.09456 0.91527 0.12018 1.00000
  O25 O 0.90544 0.08473 0.87982 1.00000
  O26 O 0.47643 0.67869 0.09745 1.00000
  O27 O 0.17962 0.08438 0.70651 1.00000
  O28 O 0.41463 0.11977 0.59626 1.00000
  O29 O 0.79986 0.32516 0.91870 1.00000
  O30 O 0.08425 0.89976 0.37808 1.00000
  O31 O 0.18143 0.10149 0.98411 1.00000
  O32 O 0.11694 0.41536 0.09314 1.00000
  O33 O 0.89521 0.81726 0.51755 1.00000
  O34 O 0.70096 0.58237 0.17467 1.00000
  O35 O 0.59556 0.62130 0.41446 1.00000
  O36 O 0.92055 0.82722 0.80047 1.00000
  O37 O 0.38232 0.40448 0.08528 1.00000
  O38 O 0.37756 0.97939 0.79799 1.00000
  O39 O 0.60119 0.98371 0.67898 1.00000
  O40 O 0.32679 0.79775 0.41785 1.00000
  O41 O 0.97838 0.59686 0.17865 1.00000
  O42 O 0.12197 0.70130 0.51814 1.00000
  O43 O 0.79709 0.48244 0.37750 1.00000
  O44 O 0.52601 0.20631 0.12231 1.00000
  O45 O 0.97241 0.37489 0.29201 1.00000
  O46 O 0.31169 0.50966 0.39046 1.00000
  O47 O 0.57893 0.70583 0.67741 1.00000
  O48 O 0.70202 0.12148 0.01620 1.00000

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