NaGa3Co(SeO4)6

Alexandria ALEX

Alex-ID: agm010696261 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaGa3Co(SeO4)6

Alex-ID

agm010696261

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

997.15

Å³

Cell a

8.6259

Cell b

9.1907

Cell c

12.6240

α angle

85.11

β angle

90.05

γ angle

90.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaGa3Co(SeO4)6

2.00 · 2.9%

6.00 · 8.6%

2.00 · 2.9%

12.00 · 17.1%

48.00 · 68.6%

Energy & Stability

Energy above hull

0.0068

eV/atom

Formation energy

-1.4057

eV/atom

Corrected total energy

-413.3448

Raw total energy

-375.8869

Electronic Structure

Indirect band gap

1.6621

Direct band gap

1.6621

DOS at Fermi level

0.0000

Total magnetisation

6.0015

μB

Additional Information

Prototype ID

ABC3D6E24_10_spg1

Decomposition

CoSeO4 NaGa(SeO4)2 Ga2(SeO4)3

Computed at

2025-04-02 17:10:21.608051

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: agm010696261).

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 agm010696261
data_agm010696261
_cell_length_a     8.62586
_cell_length_b     9.19068
_cell_length_c     12.62403
_cell_angle_alpha  85.10677
_cell_angle_beta   90.04561
_cell_angle_gamma  90.02128
_cell_volume       997.15357
_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 0.50894 0.50351 0.99709 1.00000
  Na2 Na 0.00188 0.99197 0.99833 1.00000
  Ga1 Ga 0.51077 0.79839 0.64991 1.00000
  Ga2 Ga 0.50622 0.21131 0.84915 1.00000
  Ga3 Ga 0.00841 0.28922 0.63925 1.00000
  Ga4 Ga 0.00714 0.29825 0.15015 1.00000
  Ga5 Ga 0.01372 0.70804 0.35956 1.00000
  Ga6 Ga 0.50917 0.19276 0.34934 1.00000
  Co1 Co 0.50998 0.78463 0.14700 1.00000
  Co2 Co 0.00836 0.70319 0.84877 1.00000
  Se1 Se 0.86597 0.64174 0.60332 1.00000
  Se2 Se 0.80311 0.99091 0.25155 1.00000
  Se3 Se 0.65653 0.13746 0.60409 1.00000
  Se4 Se 0.36638 0.14649 0.10393 1.00000
  Se5 Se 0.86090 0.35347 0.89253 1.00000
  Se6 Se 0.29607 0.50304 0.74947 1.00000
  Se7 Se 0.71996 0.48741 0.24717 1.00000
  Se8 Se 0.15271 0.64285 0.10642 1.00000
  Se9 Se 0.64744 0.85289 0.89167 1.00000
  Se10 Se 0.36482 0.85511 0.39660 1.00000
  Se11 Se 0.22043 0.00838 0.74791 1.00000
  Se12 Se 0.15385 0.35159 0.39369 1.00000
  O1 O 0.81892 0.60679 0.31211 1.00000
  O2 O 0.68127 0.65129 0.64331 1.00000
  O3 O 0.99468 0.70384 0.68642 1.00000
  O4 O 0.88498 0.73700 0.48483 1.00000
  O5 O 0.95522 0.91582 0.31716 1.00000
  O6 O 0.66950 0.95789 0.64131 1.00000
  O7 O 0.68636 0.05250 0.34411 1.00000
  O8 O 0.59857 0.02592 0.90902 1.00000
  O9 O 0.87030 0.12080 0.15960 1.00000
  O10 O 0.30245 0.13689 0.81753 1.00000
  O11 O 0.52693 0.17936 0.50745 1.00000
  O12 O 0.83342 0.19086 0.56560 1.00000
  O13 O 0.17608 0.15313 0.13567 1.00000
  O14 O 0.59633 0.22958 0.70541 1.00000
  O15 O 0.48848 0.21685 0.19047 1.00000
  O16 O 0.91806 0.26931 0.78704 1.00000
  O17 O 0.39677 0.25345 0.99096 1.00000
  O18 O 0.67933 0.30070 0.92766 1.00000
  O19 O 0.98111 0.28076 0.98893 1.00000
  O20 O 0.66522 0.35486 0.33948 1.00000
  O21 O 0.45176 0.42318 0.81204 1.00000
  O22 O 0.89115 0.46329 0.58773 1.00000
  O23 O 0.82637 0.42512 0.14731 1.00000
  O24 O 0.15658 0.45853 0.12490 1.00000
  O25 O 0.85081 0.53377 0.87622 1.00000
  O26 O 0.18829 0.55611 0.84855 1.00000
  O27 O 0.12487 0.52743 0.41179 1.00000
  O28 O 0.56940 0.56304 0.18184 1.00000
  O29 O 0.35579 0.63697 0.66030 1.00000
  O30 O 0.02331 0.71155 0.01721 1.00000
  O31 O 0.33229 0.68368 0.06680 1.00000
  O32 O 0.62314 0.74684 0.00351 1.00000
  O33 O 0.11498 0.72244 0.21803 1.00000
  O34 O 0.52719 0.77747 0.80606 1.00000
  O35 O 0.43296 0.76428 0.29935 1.00000
  O36 O 0.83477 0.86156 0.85803 1.00000
  O37 O 0.18671 0.80281 0.43604 1.00000
  O38 O 0.49303 0.82042 0.49556 1.00000
  O39 O 0.71905 0.87490 0.17574 1.00000
  O40 O 0.15966 0.88257 0.84170 1.00000
  O41 O 0.39331 0.97184 0.08903 1.00000
  O42 O 0.34030 0.94961 0.65668 1.00000
  O43 O 0.35108 0.03648 0.36018 1.00000
  O44 O 0.06835 0.08277 0.68176 1.00000
  O45 O 0.12665 0.25020 0.50797 1.00000
  O46 O 0.02607 0.28938 0.30722 1.00000
  O47 O 0.33809 0.34186 0.35371 1.00000
  O48 O 0.20679 0.38620 0.67528 1.00000

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