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Na2Sm5B3O13

Alexandria ALEX

Alex-ID: agm008634603 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na2Sm5B3O13
Alex-ID
agm008634603
Elements
4
Sites
46
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
635.04
ų
Cell a
3.7460
Å
Cell b
10.6703
Å
Cell c
16.6287
Å
α angle
72.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sm5B3O13
Na
4.00 · 8.7%
Sm
10.00 · 21.7%
B
6.00 · 13.0%
O
26.00 · 56.5%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.3712
eV/atom
Corrected total energy
-376.5624
eV
Raw total energy
-358.3029
eV

Electronic Structure

Indirect band gap
3.9040
eV
Direct band gap
3.9698
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A2B3C5D13_0_spg11

Decomposition

NaSm6B3O14 Na2Sm2B2O7 Sm2O3

Computed at

2024-09-13 11:16:44.146354

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: agm008634603).

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 agm008634603
data_agm008634603
_cell_length_a     3.74604
_cell_length_b     10.67031
_cell_length_c     16.62872
_cell_angle_alpha  72.82731
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.04230
_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 0.75000 0.61167 0.94903 1.00000
  Na2 Na 0.25000 0.38833 0.05097 1.00000
  Na3 Na 0.75000 0.28112 0.22743 1.00000
  Na4 Na 0.25000 0.71888 0.77257 1.00000
  Sm1 Sm 0.75000 0.14411 0.99584 1.00000
  Sm2 Sm 0.25000 0.85589 0.00416 1.00000
  Sm3 Sm 0.75000 0.64747 0.44025 1.00000
  Sm4 Sm 0.25000 0.35253 0.55975 1.00000
  Sm5 Sm 0.75000 0.50963 0.69173 1.00000
  Sm6 Sm 0.25000 0.49037 0.30827 1.00000
  Sm7 Sm 0.75000 0.81943 0.20889 1.00000
  Sm8 Sm 0.25000 0.18057 0.79111 1.00000
  Sm9 Sm 0.75000 0.02457 0.62971 1.00000
  Sm10 Sm 0.25000 0.97543 0.37029 1.00000
  B1 B 0.75000 0.21732 0.42432 1.00000
  B2 B 0.25000 0.78268 0.57568 1.00000
  B3 B 0.75000 0.91079 0.82119 1.00000
  B4 B 0.25000 0.08921 0.17881 1.00000
  B5 B 0.75000 0.40931 0.88005 1.00000
  B6 B 0.25000 0.59069 0.11995 1.00000
  O1 O 0.75000 0.53753 0.82925 1.00000
  O2 O 0.25000 0.46247 0.17075 1.00000
  O3 O 0.75000 0.85165 0.75828 1.00000
  O4 O 0.25000 0.14835 0.24172 1.00000
  O5 O 0.75000 0.47346 0.56541 1.00000
  O6 O 0.25000 0.52654 0.43459 1.00000
  O7 O 0.75000 0.30264 0.84474 1.00000
  O8 O 0.25000 0.69736 0.15526 1.00000
  O9 O 0.75000 0.22895 0.50607 1.00000
  O10 O 0.25000 0.77105 0.49393 1.00000
  O11 O 0.75000 0.37866 0.96750 1.00000
  O12 O 0.25000 0.62134 0.03250 1.00000
  O13 O 0.75000 0.86339 0.34526 1.00000
  O14 O 0.25000 0.13661 0.65474 1.00000
  O15 O 0.75000 0.91718 0.06266 1.00000
  O16 O 0.25000 0.08282 0.93734 1.00000
  O17 O 0.75000 0.84075 0.90607 1.00000
  O18 O 0.25000 0.15925 0.09393 1.00000
  O19 O 0.75000 0.04945 0.79563 1.00000
  O20 O 0.25000 0.95055 0.20437 1.00000
  O21 O 0.75000 0.61768 0.30253 1.00000
  O22 O 0.25000 0.38232 0.69747 1.00000
  O23 O 0.75000 0.09376 0.41209 1.00000
  O24 O 0.25000 0.90624 0.58791 1.00000
  O25 O 0.75000 0.33053 0.35499 1.00000
  O26 O 0.25000 0.66947 0.64501 1.00000
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