Navigation

HEAS Data Platform · Materials Science Database

SmAs(H2O3)2

Alexandria ALEX

Alex-ID: agm007058626 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
SmAs(H2O3)2
Alex-ID
agm007058626
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.68
ų
Cell a
8.4360
Å
Cell b
8.4360
Å
Cell c
5.8015
Å
α angle
80.00
°
β angle
80.00
°
γ angle
134.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAs(H2O3)2
Sm
2.00 · 8.3%
As
2.00 · 8.3%
H
8.00 · 33.3%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-2.0793
eV/atom
Corrected total energy
-154.0664
eV
Raw total energy
-145.6389
eV

Electronic Structure

Indirect band gap
4.3820
eV
Direct band gap
4.3881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_7_spg15

Decomposition

SmAsO4 H2O

Computed at

2024-05-04 02:32:44.335354

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: agm007058626).

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 agm007058626
data_agm007058626
_cell_length_a     8.43604
_cell_length_b     8.43604
_cell_length_c     5.80148
_cell_angle_alpha  80.00192
_cell_angle_beta   80.00192
_cell_angle_gamma  134.06686
_cell_volume       265.67720
_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
  Sm1 Sm 0.83142 0.16858 0.25000 1.00000
  Sm2 Sm 0.16858 0.83142 0.75000 1.00000
  As1 As 0.33502 0.66498 0.25000 1.00000
  As2 As 0.66498 0.33502 0.75000 1.00000
  H1 H 0.15191 0.31747 0.73775 1.00000
  H2 H 0.68253 0.84809 0.76225 1.00000
  H3 H 0.84809 0.68253 0.26225 1.00000
  H4 H 0.31747 0.15191 0.23775 1.00000
  H5 H 0.23804 0.24618 0.91290 1.00000
  H6 H 0.75382 0.76196 0.58710 1.00000
  H7 H 0.76196 0.75382 0.08710 1.00000
  H8 H 0.24618 0.23804 0.41290 1.00000
  O1 O 0.63452 0.84670 0.06874 1.00000
  O2 O 0.15330 0.36548 0.43126 1.00000
  O3 O 0.36548 0.15330 0.93126 1.00000
  O4 O 0.84670 0.63452 0.56874 1.00000
  O5 O 0.37134 0.82726 0.42199 1.00000
  O6 O 0.17274 0.62866 0.07801 1.00000
  O7 O 0.62866 0.17274 0.57801 1.00000
  O8 O 0.82726 0.37134 0.92199 1.00000
  O9 O 0.14908 0.28380 0.91304 1.00000
  O10 O 0.71620 0.85092 0.58696 1.00000
  O11 O 0.85092 0.71620 0.08696 1.00000
  O12 O 0.28380 0.14908 0.41304 1.00000
Get direct link