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NaCrH12(SO4)2

Alexandria ALEX

Alex-ID: agm005249852 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
NaCrH12(SO4)2
Alex-ID
agm005249852
Elements
5
Sites
96
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
810.95
ų
Cell a
9.3253
Å
Cell b
9.3253
Å
Cell c
9.3253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrH12(SO4)2
Na
4.00 · 4.2%
Cr
4.00 · 4.2%
H
48.00 · 50.0%
S
8.00 · 8.3%
O
32.00 · 33.3%

Energy & Stability

Energy above hull
0.6171
eV/atom
Formation energy
-0.8778
eV/atom
Corrected total energy
-475.2250
eV
Raw total energy
-439.3921
eV

Electronic Structure

Indirect band gap
0.1379
eV
Direct band gap
0.2020
eV
DOS at Fermi level
20.4984
Total magnetisation
11.6125
μB

Additional Information

Prototype ID

ABC2D8E12_9_spg205

Decomposition

Na2SO4 NaCrS2 H2O CrHO2 CrS2

Computed at

2023-06-10 15:32:59.448063

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: agm005249852).

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 agm005249852
data_agm005249852
_cell_length_a     9.32533
_cell_length_b     9.32533
_cell_length_c     9.32533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       810.94656
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.98307 0.79222 0.11139 1.00000
  H2 H 0.01693 0.20778 0.88861 1.00000
  H3 H 0.51693 0.20778 0.61139 1.00000
  H4 H 0.01693 0.29222 0.38861 1.00000
  H5 H 0.11139 0.98307 0.79222 1.00000
  H6 H 0.48307 0.79222 0.38861 1.00000
  H7 H 0.98307 0.70778 0.61139 1.00000
  H8 H 0.88861 0.01693 0.20778 1.00000
  H9 H 0.48307 0.70778 0.88861 1.00000
  H10 H 0.61139 0.51693 0.20778 1.00000
  H11 H 0.51693 0.29222 0.11139 1.00000
  H12 H 0.38861 0.48307 0.79222 1.00000
  H13 H 0.38861 0.01693 0.29222 1.00000
  H14 H 0.61139 0.98307 0.70778 1.00000
  H15 H 0.88861 0.48307 0.70778 1.00000
  H16 H 0.11139 0.51693 0.29222 1.00000
  H17 H 0.79222 0.11139 0.98307 1.00000
  H18 H 0.20778 0.88861 0.01693 1.00000
  H19 H 0.29222 0.38861 0.01693 1.00000
  H20 H 0.70778 0.61139 0.98307 1.00000
  H21 H 0.70778 0.88861 0.48307 1.00000
  H22 H 0.29222 0.11139 0.51693 1.00000
  H23 H 0.20778 0.61139 0.51693 1.00000
  H24 H 0.79222 0.38861 0.48307 1.00000
  H25 H 0.16473 0.46143 0.31404 1.00000
  H26 H 0.83527 0.53857 0.68596 1.00000
  H27 H 0.33527 0.53857 0.81404 1.00000
  H28 H 0.83527 0.96143 0.18596 1.00000
  H29 H 0.31404 0.16473 0.46143 1.00000
  H30 H 0.66473 0.46143 0.18596 1.00000
  H31 H 0.16473 0.03857 0.81404 1.00000
  H32 H 0.68596 0.83527 0.53857 1.00000
  H33 H 0.66473 0.03857 0.68596 1.00000
  H34 H 0.81404 0.33527 0.53857 1.00000
  H35 H 0.33527 0.96143 0.31404 1.00000
  H36 H 0.18596 0.66473 0.46143 1.00000
  H37 H 0.18596 0.83527 0.96143 1.00000
  H38 H 0.81404 0.16473 0.03857 1.00000
  H39 H 0.68596 0.66473 0.03857 1.00000
  H40 H 0.31404 0.33527 0.96143 1.00000
  H41 H 0.46143 0.31404 0.16473 1.00000
  H42 H 0.53857 0.68596 0.83527 1.00000
  H43 H 0.96143 0.18596 0.83527 1.00000
  H44 H 0.03857 0.81404 0.16473 1.00000
  H45 H 0.03857 0.68596 0.66473 1.00000
  H46 H 0.96143 0.31404 0.33527 1.00000
  H47 H 0.53857 0.81404 0.33527 1.00000
  H48 H 0.46143 0.18596 0.66473 1.00000
  S1 S 0.18406 0.18406 0.18406 1.00000
  S2 S 0.81594 0.81594 0.81594 1.00000
  S3 S 0.31594 0.81594 0.68406 1.00000
  S4 S 0.81594 0.68406 0.31594 1.00000
  S5 S 0.68406 0.18406 0.31594 1.00000
  S6 S 0.18406 0.31594 0.68406 1.00000
  S7 S 0.68406 0.31594 0.81594 1.00000
  S8 S 0.31594 0.68406 0.18406 1.00000
  O1 O 0.27365 0.27365 0.27365 1.00000
  O2 O 0.72635 0.72635 0.72635 1.00000
  O3 O 0.22635 0.72635 0.77365 1.00000
  O4 O 0.72635 0.77365 0.22635 1.00000
  O5 O 0.77365 0.27365 0.22635 1.00000
  O6 O 0.27365 0.22635 0.77365 1.00000
  O7 O 0.77365 0.22635 0.72635 1.00000
  O8 O 0.22635 0.77365 0.27365 1.00000
  O9 O 0.10186 0.07292 0.27064 1.00000
  O10 O 0.89814 0.92708 0.72936 1.00000
  O11 O 0.39814 0.92708 0.77064 1.00000
  O12 O 0.89814 0.57292 0.22936 1.00000
  O13 O 0.27064 0.10186 0.07292 1.00000
  O14 O 0.60186 0.07292 0.22936 1.00000
  O15 O 0.10186 0.42708 0.77064 1.00000
  O16 O 0.72936 0.89814 0.92708 1.00000
  O17 O 0.60186 0.42708 0.72936 1.00000
  O18 O 0.77064 0.39814 0.92708 1.00000
  O19 O 0.39814 0.57292 0.27064 1.00000
  O20 O 0.22936 0.60186 0.07292 1.00000
  O21 O 0.22936 0.89814 0.57292 1.00000
  O22 O 0.77064 0.10186 0.42708 1.00000
  O23 O 0.72936 0.60186 0.42708 1.00000
  O24 O 0.27064 0.39814 0.57292 1.00000
  O25 O 0.07292 0.27064 0.10186 1.00000
  O26 O 0.92708 0.72936 0.89814 1.00000
  O27 O 0.57292 0.22936 0.89814 1.00000
  O28 O 0.42708 0.77064 0.10186 1.00000
  O29 O 0.42708 0.72936 0.60186 1.00000
  O30 O 0.57292 0.27064 0.39814 1.00000
  O31 O 0.92708 0.77064 0.39814 1.00000
  O32 O 0.07292 0.22936 0.60186 1.00000
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