CaGa2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010705692 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

CaGa2As2(O4F)2

Alex-ID

agm010705692

Elements

Sites

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

786.04

Å³

Cell a

5.0213

Cell b

12.3834

Cell c

12.6412

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaGa2As2(O4F)2

4.00 · 6.7%

8.00 · 13.3%

32.00 · 53.3%

8.00 · 13.3%

Energy & Stability

Energy above hull

0.0329

eV/atom

Formation energy

-2.3740

eV/atom

Corrected total energy

-381.9051

Raw total energy

-359.4318

Electronic Structure

Indirect band gap

3.1030

Direct band gap

3.1098

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_8_spg19

Decomposition

GaAsO4 CaF2

Computed at

2024-08-18 12:59:21.318463

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: agm010705692).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010705692
data_agm010705692
_cell_length_a     5.02133
_cell_length_b     12.38342
_cell_length_c     12.64116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       786.04356
_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 0.76118 0.50706 0.26346 1.00000
  Ca2 Ca 0.26118 0.99294 0.73654 1.00000
  Ca3 Ca 0.73882 0.49294 0.76346 1.00000
  Ca4 Ca 0.23882 0.00706 0.23654 1.00000
  Ga1 Ga 0.75344 0.74815 0.11164 1.00000
  Ga2 Ga 0.25344 0.75185 0.88836 1.00000
  Ga3 Ga 0.74656 0.25185 0.61164 1.00000
  Ga4 Ga 0.24656 0.24815 0.38836 1.00000
  Ga5 Ga 0.51708 0.63949 0.50005 1.00000
  Ga6 Ga 0.01708 0.86051 0.49995 1.00000
  Ga7 Ga 0.98292 0.36051 0.00005 1.00000
  Ga8 Ga 0.48292 0.13949 0.99995 1.00000
  As1 As 0.25143 0.73985 0.28296 1.00000
  As2 As 0.75143 0.76015 0.71704 1.00000
  As3 As 0.24857 0.26015 0.78296 1.00000
  As4 As 0.74857 0.23985 0.21704 1.00000
  As5 As 0.03478 0.46479 0.49844 1.00000
  As6 As 0.53478 0.03521 0.50156 1.00000
  As7 As 0.46522 0.53521 0.99844 1.00000
  As8 As 0.96522 0.96479 0.00156 1.00000
  O1 O 0.81285 0.55490 0.44301 1.00000
  O2 O 0.31285 0.94510 0.55699 1.00000
  O3 O 0.68715 0.44510 0.94301 1.00000
  O4 O 0.18715 0.05490 0.05699 1.00000
  O5 O 0.97029 0.68311 0.22674 1.00000
  O6 O 0.47029 0.81689 0.77326 1.00000
  O7 O 0.52971 0.31689 0.72674 1.00000
  O8 O 0.02971 0.18311 0.27326 1.00000
  O9 O 0.81476 0.98109 0.44842 1.00000
  O10 O 0.31476 0.51891 0.55158 1.00000
  O11 O 0.68524 0.01891 0.94842 1.00000
  O12 O 0.18524 0.48109 0.05158 1.00000
  O13 O 0.46096 0.80620 0.19739 1.00000
  O14 O 0.96096 0.69380 0.80261 1.00000
  O15 O 0.03904 0.19380 0.69739 1.00000
  O16 O 0.53904 0.30620 0.30261 1.00000
  O17 O 0.60720 0.59988 0.10572 1.00000
  O18 O 0.10720 0.90012 0.89428 1.00000
  O19 O 0.89280 0.40012 0.60572 1.00000
  O20 O 0.39280 0.09988 0.39428 1.00000
  O21 O 0.91568 0.89155 0.11676 1.00000
  O22 O 0.41568 0.60845 0.88324 1.00000
  O23 O 0.58432 0.10845 0.61676 1.00000
  O24 O 0.08432 0.39155 0.38324 1.00000
  O25 O 0.66186 0.64735 0.64432 1.00000
  O26 O 0.16186 0.85265 0.35568 1.00000
  O27 O 0.83814 0.35265 0.14432 1.00000
  O28 O 0.33814 0.14735 0.85568 1.00000
  O29 O 0.39731 0.63218 0.34730 1.00000
  O30 O 0.89731 0.86782 0.65270 1.00000
  O31 O 0.10269 0.36782 0.84730 1.00000
  O32 O 0.60269 0.13218 0.15270 1.00000
  F1 F 0.54935 0.79193 0.98656 1.00000
  F2 F 0.04935 0.70807 0.01344 1.00000
  F3 F 0.95065 0.20807 0.48656 1.00000
  F4 F 0.45065 0.29193 0.51344 1.00000
  F5 F 0.70583 0.77119 0.46346 1.00000
  F6 F 0.20583 0.72881 0.53654 1.00000
  F7 F 0.79417 0.22881 0.96346 1.00000
  F8 F 0.29417 0.27119 0.03654 1.00000

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