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NaSmCrWO6

Alexandria ALEX

Alex-ID: agm011602202 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaSmCrWO6
Alex-ID
agm011602202
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
240.76
ų
Cell a
5.5028
Å
Cell b
5.5998
Å
Cell c
7.8134
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSmCrWO6
Na
2.00 · 10.0%
Sm
2.00 · 10.0%
Cr
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.6607
eV/atom
Corrected total energy
-169.9515
eV
Raw total energy
-148.7960
eV

Electronic Structure

Indirect band gap
1.7001
eV
Direct band gap
1.8933
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_11_spg129

Decomposition

NaCrO2 Na2WO4 Sm2WO6 Cr2O3 W

Computed at

2024-12-11 17:38:00

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: agm011602202).

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 agm011602202
data_agm011602202
_cell_length_a     5.50281
_cell_length_b     5.59975
_cell_length_c     7.81338
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85989
_cell_angle_gamma  90.00000
_cell_volume       240.76395
_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 0.74731 0.05856 0.00219 1.00000
  Na2 Na 0.25269 0.55856 0.99781 1.00000
  Sm1 Sm 0.76181 0.98398 0.50154 1.00000
  Sm2 Sm 0.23819 0.48398 0.49846 1.00000
  Cr1 Cr 0.74633 0.53266 0.74980 1.00000
  Cr2 Cr 0.25367 0.03266 0.25020 1.00000
  W1 W 0.74437 0.53388 0.23550 1.00000
  W2 W 0.25563 0.03388 0.76450 1.00000
  O1 O 0.03528 0.74805 0.30748 1.00000
  O2 O 0.96472 0.24805 0.69252 1.00000
  O3 O 0.04042 0.74915 0.69092 1.00000
  O4 O 0.95958 0.24915 0.30908 1.00000
  O5 O 0.55953 0.84376 0.22678 1.00000
  O6 O 0.44047 0.34376 0.77322 1.00000
  O7 O 0.56452 0.84557 0.77636 1.00000
  O8 O 0.43548 0.34557 0.22364 1.00000
  O9 O 0.66581 0.55560 0.49583 1.00000
  O10 O 0.33419 0.05560 0.50417 1.00000
  O11 O 0.82033 0.50679 0.00250 1.00000
  O12 O 0.17967 0.00679 0.99750 1.00000
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