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Na5Ca2Ga(AsO4)4

Alexandria ALEX

Alex-ID: agm010907238 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Na5Ca2Ga(AsO4)4
Alex-ID
agm010907238
Elements
5
Sites
56
Space group
Cc (#9)
Crystal system
monoclinic
Volume
809.63
ų
Cell a
9.2681
Å
Cell b
9.2681
Å
Cell c
10.9850
Å
α angle
72.91
°
β angle
72.91
°
γ angle
103.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Ca2Ga(AsO4)4
Na
10.00 · 17.9%
Ca
4.00 · 7.1%
Ga
2.00 · 3.6%
As
8.00 · 14.3%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.2585
eV/atom
Corrected total energy
-349.5920
eV
Raw total energy
-327.1188
eV

Electronic Structure

Indirect band gap
3.3241
eV
Direct band gap
3.3611
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E16_6_spg9

Decomposition

Na3Ga2(AsO4)3 Na4As2O7 NaCaAsO4 Ga2O3

Computed at

2024-10-25 09:59:54.488604

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: agm010907238).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010907238
data_agm010907238
_cell_length_a     9.26810
_cell_length_b     9.26810
_cell_length_c     10.98502
_cell_angle_alpha  72.90541
_cell_angle_beta   72.90541
_cell_angle_gamma  103.14061
_cell_volume       809.62569
_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
  Na1 Na 0.57772 0.31599 0.55196 1.00000
  Na2 Na 0.78266 0.76083 0.37357 1.00000
  Na3 Na 0.31599 0.57772 0.05196 1.00000
  Na4 Na 0.87205 0.23321 0.72777 1.00000
  Na5 Na 0.80994 0.07503 0.51078 1.00000
  Na6 Na 0.07503 0.80994 0.01078 1.00000
  Na7 Na 0.28276 0.27637 0.36956 1.00000
  Na8 Na 0.76083 0.78266 0.87357 1.00000
  Na9 Na 0.27637 0.28276 0.86956 1.00000
  Na10 Na 0.23321 0.87205 0.22777 1.00000
  Ca1 Ca 0.02166 0.81384 0.56527 1.00000
  Ca2 Ca 0.81384 0.02166 0.06527 1.00000
  Ca3 Ca 0.54399 0.33024 0.04161 1.00000
  Ca4 Ca 0.33024 0.54399 0.54161 1.00000
  Ga1 Ga 0.40984 0.92094 0.66433 1.00000
  Ga2 Ga 0.92094 0.40984 0.16433 1.00000
  As1 As 0.47378 0.97001 0.36265 1.00000
  As2 As 0.01050 0.50152 0.40350 1.00000
  As3 As 0.07221 0.13161 0.21570 1.00000
  As4 As 0.56311 0.63775 0.71041 1.00000
  As5 As 0.63775 0.56311 0.21041 1.00000
  As6 As 0.97001 0.47378 0.86265 1.00000
  As7 As 0.13161 0.07221 0.71570 1.00000
  As8 As 0.50152 0.01050 0.90350 1.00000
  O1 O 0.47481 0.18129 0.91755 1.00000
  O2 O 0.19666 0.90432 0.73337 1.00000
  O3 O 0.28884 0.24209 0.59971 1.00000
  O4 O 0.62200 0.90643 0.28874 1.00000
  O5 O 0.18129 0.47481 0.41755 1.00000
  O6 O 0.03931 0.54024 0.22775 1.00000
  O7 O 0.57837 0.54666 0.37783 1.00000
  O8 O 0.05356 0.52530 0.97644 1.00000
  O9 O 0.43230 0.10218 0.24430 1.00000
  O10 O 0.48145 0.50504 0.16351 1.00000
  O11 O 0.67501 0.99161 0.92017 1.00000
  O12 O 0.74284 0.78613 0.59667 1.00000
  O13 O 0.24209 0.28884 0.09971 1.00000
  O14 O 0.71406 0.40669 0.19979 1.00000
  O15 O 0.97585 0.02088 0.66502 1.00000
  O16 O 0.54666 0.57837 0.87783 1.00000
  O17 O 0.02088 0.97585 0.16502 1.00000
  O18 O 0.78613 0.74284 0.09667 1.00000
  O19 O 0.52530 0.05356 0.47644 1.00000
  O20 O 0.29674 0.80842 0.46294 1.00000
  O21 O 0.07018 0.06110 0.37901 1.00000
  O22 O 0.90643 0.62200 0.78874 1.00000
  O23 O 0.80842 0.29674 0.96294 1.00000
  O24 O 0.99161 0.67501 0.42017 1.00000
  O25 O 0.90432 0.19666 0.23337 1.00000
  O26 O 0.40669 0.71406 0.69979 1.00000
  O27 O 0.33499 0.84544 0.01133 1.00000
  O28 O 0.06110 0.07018 0.87901 1.00000
  O29 O 0.84544 0.33499 0.51133 1.00000
  O30 O 0.10218 0.43230 0.74430 1.00000
  O31 O 0.54024 0.03931 0.72775 1.00000
  O32 O 0.50504 0.48145 0.66351 1.00000
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