Na5Sc(C2O7)2

Alexandria ALEX

Alex-ID: agm006228340 · Space group: P-42_1c (#114)

Alexandria Database API

Basic Information

Formula

Na5Sc(C2O7)2

Alex-ID

agm006228340

Elements

Sites

Space group

P-42_1c (#114)

Crystal system

tetragonal

Volume

635.36

Å³

Cell a

7.4133

Cell b

7.4133

Cell c

11.5610

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Sc(C2O7)2

10.00 · 20.8%

2.00 · 4.2%

8.00 · 16.7%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.1822

eV/atom

Formation energy

-1.9411

eV/atom

Corrected total energy

-331.6453

Raw total energy

-311.9812

Electronic Structure

Indirect band gap

0.6847

Direct band gap

0.6847

DOS at Fermi level

-1.4257

Total magnetisation

8.4788

μB

Additional Information

Prototype ID

AB4C5D14_3_spg114

Decomposition

Na5Sc(CO3)4 Na3(CO3)2 NaSc(CO3)2 NaO4

Computed at

2024-05-06 04:12:37.091645

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: agm006228340).

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 agm006228340
data_agm006228340
_cell_length_a     7.41331
_cell_length_b     7.41331
_cell_length_c     11.56101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.36010
_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 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.70484 0.79050 0.71019 1.00000
  Na4 Na 0.20484 0.70950 0.78981 1.00000
  Na5 Na 0.29516 0.20950 0.71019 1.00000
  Na6 Na 0.79516 0.29050 0.78981 1.00000
  Na7 Na 0.79050 0.29516 0.28981 1.00000
  Na8 Na 0.70950 0.79516 0.21019 1.00000
  Na9 Na 0.20950 0.70484 0.28981 1.00000
  Na10 Na 0.29050 0.20484 0.21019 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  C1 C 0.80005 0.65698 0.42534 1.00000
  C2 C 0.30005 0.84302 0.07466 1.00000
  C3 C 0.19995 0.34302 0.42534 1.00000
  C4 C 0.69995 0.15698 0.07466 1.00000
  C5 C 0.65698 0.19995 0.57466 1.00000
  C6 C 0.84302 0.69995 0.92534 1.00000
  C7 C 0.34302 0.80005 0.57466 1.00000
  C8 C 0.15698 0.30005 0.92534 1.00000
  O1 O 0.68173 0.57824 0.35667 1.00000
  O2 O 0.18173 0.92176 0.14333 1.00000
  O3 O 0.31827 0.42176 0.35667 1.00000
  O4 O 0.81827 0.07824 0.14333 1.00000
  O5 O 0.57824 0.31827 0.64333 1.00000
  O6 O 0.92176 0.81827 0.85667 1.00000
  O7 O 0.42176 0.68173 0.64333 1.00000
  O8 O 0.07824 0.18173 0.85667 1.00000
  O9 O 0.76636 0.63589 0.53580 1.00000
  O10 O 0.26636 0.86411 0.96420 1.00000
  O11 O 0.23364 0.36411 0.53580 1.00000
  O12 O 0.73364 0.13589 0.96420 1.00000
  O13 O 0.63589 0.23364 0.46420 1.00000
  O14 O 0.86411 0.73364 0.03580 1.00000
  O15 O 0.36411 0.76636 0.46420 1.00000
  O16 O 0.13589 0.26636 0.03580 1.00000
  O17 O 0.93018 0.74955 0.38541 1.00000
  O18 O 0.43018 0.75045 0.11459 1.00000
  O19 O 0.06982 0.25045 0.38541 1.00000
  O20 O 0.56982 0.24955 0.11459 1.00000
  O21 O 0.74955 0.06982 0.61459 1.00000
  O22 O 0.75045 0.56982 0.88541 1.00000
  O23 O 0.25045 0.93018 0.61459 1.00000
  O24 O 0.24955 0.43018 0.88541 1.00000
  O25 O 0.00000 0.50000 0.67073 1.00000
  O26 O 0.50000 0.00000 0.82927 1.00000
  O27 O 0.50000 0.00000 0.32927 1.00000
  O28 O 0.00000 0.50000 0.17073 1.00000

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