Navigation

HEAS Data Platform · Materials Science Database

Sm10S14O

Alexandria ALEX

Alex-ID: agm006233012 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula
Sm10S14O
Alex-ID
agm006233012
Elements
3
Sites
100
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
2,220.15
ų
Cell a
14.4995
Å
Cell b
14.4995
Å
Cell c
14.4995
Å
α angle
117.86
°
β angle
117.86
°
γ angle
93.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10S14O
Sm
40.00 · 40.0%
S
56.00 · 56.0%
O
4.00 · 4.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.5657
eV/atom
Corrected total energy
-696.4858
eV
Raw total energy
-656.5229
eV

Electronic Structure

Indirect band gap
1.8938
eV
Direct band gap
1.8938
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C14_0_spg142

Decomposition

Sm2SO2 Sm2S3

Computed at

2024-10-21 11:02:05

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: agm006233012).

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 agm006233012
data_agm006233012
_cell_length_a     14.49953
_cell_length_b     14.49953
_cell_length_c     14.49953
_cell_angle_alpha  117.85740
_cell_angle_beta   117.85740
_cell_angle_gamma  93.75296
_cell_volume       2220.14884
_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 0.38570 0.11430 0.00000 1.00000
  Sm2 Sm 0.29463 0.69963 0.15072 1.00000
  Sm3 Sm 0.44927 0.80996 0.62489 1.00000
  Sm4 Sm 0.04891 0.19963 0.40500 1.00000
  Sm5 Sm 0.70109 0.05037 0.09500 1.00000
  Sm6 Sm 0.13570 0.63570 0.77140 1.00000
  Sm7 Sm 0.85608 0.70537 0.40500 1.00000
  Sm8 Sm 0.56493 0.42563 0.12489 1.00000
  Sm9 Sm 0.94963 0.04463 0.65072 1.00000
  Sm10 Sm 0.61430 0.61430 0.72860 1.00000
  Sm11 Sm 0.11430 0.38570 0.00000 1.00000
  Sm12 Sm 0.80073 0.92563 0.86070 1.00000
  Sm13 Sm 0.54891 0.14392 0.84928 1.00000
  Sm14 Sm 0.55996 0.43507 0.86070 1.00000
  Sm15 Sm 0.67563 0.31493 0.62489 1.00000
  Sm16 Sm 0.07437 0.93507 0.87511 1.00000
  Sm17 Sm 0.45537 0.55037 0.34928 1.00000
  Sm18 Sm 0.63570 0.86430 0.50000 1.00000
  Sm19 Sm 0.05996 0.19927 0.12489 1.00000
  Sm20 Sm 0.94927 0.32437 0.63930 1.00000
  Sm21 Sm 0.17563 0.55073 0.36070 1.00000
  Sm22 Sm 0.30073 0.44004 0.87511 1.00000
  Sm23 Sm 0.95537 0.60608 0.90500 1.00000
  Sm24 Sm 0.20109 0.10608 0.65072 1.00000
  Sm25 Sm 0.44963 0.79891 0.90500 1.00000
  Sm26 Sm 0.68507 0.30996 0.36070 1.00000
  Sm27 Sm 0.88570 0.88570 0.27140 1.00000
  Sm28 Sm 0.06493 0.94004 0.13930 1.00000
  Sm29 Sm 0.80037 0.20537 0.84928 1.00000
  Sm30 Sm 0.89392 0.54463 0.09500 1.00000
  Sm31 Sm 0.79463 0.64392 0.59500 1.00000
  Sm32 Sm 0.69004 0.05073 0.37511 1.00000
  Sm33 Sm 0.18507 0.82437 0.37511 1.00000
  Sm34 Sm 0.39392 0.29891 0.34928 1.00000
  Sm35 Sm 0.19004 0.81493 0.63930 1.00000
  Sm36 Sm 0.86430 0.36430 0.22860 1.00000
  Sm37 Sm 0.36430 0.13570 0.50000 1.00000
  Sm38 Sm 0.35608 0.95109 0.15072 1.00000
  Sm39 Sm 0.57437 0.69927 0.13930 1.00000
  Sm40 Sm 0.30037 0.45109 0.59500 1.00000
  S1 S 0.84555 0.73785 0.84170 1.00000
  S2 S 0.85385 0.24615 0.34170 1.00000
  S3 S 0.35385 0.01215 0.60770 1.00000
  S4 S 0.90445 0.51215 0.65830 1.00000
  S5 S 0.74105 0.52390 0.85819 1.00000
  S6 S 0.89615 0.00385 0.15830 1.00000
  S7 S 0.39474 0.56296 0.52061 1.00000
  S8 S 0.75385 0.09555 0.60770 1.00000
  S9 S 0.62500 0.72545 0.60045 1.00000
  S10 S 0.12500 0.02455 0.39955 1.00000
  S11 S 0.24105 0.38286 0.21716 1.00000
  S12 S 0.00895 0.72610 0.64181 1.00000
  S13 S 0.04234 0.87413 0.47939 1.00000
  S14 S 0.08429 0.36714 0.35819 1.00000
  S15 S 0.50895 0.86714 0.28284 1.00000
  S16 S 0.97545 0.37500 0.10045 1.00000
  S17 S 0.49615 0.60385 0.84170 1.00000
  S18 S 0.13286 0.41571 0.64181 1.00000
  S19 S 0.47610 0.33429 0.21716 1.00000
  S20 S 0.40445 0.74615 0.39230 1.00000
  S21 S 0.62500 0.22545 0.10045 1.00000
  S22 S 0.70766 0.37587 0.02061 1.00000
  S23 S 0.62413 0.64474 0.33178 1.00000
  S24 S 0.99615 0.15445 0.89230 1.00000
  S25 S 0.63286 0.99105 0.71716 1.00000
  S26 S 0.39615 0.23785 0.89230 1.00000
  S27 S 0.89474 0.37413 0.83178 1.00000
  S28 S 0.97610 0.75895 0.14181 1.00000
  S29 S 0.85526 0.87587 0.66822 1.00000
  S30 S 0.93704 0.10526 0.47939 1.00000
  S31 S 0.66571 0.88286 0.14181 1.00000
  S32 S 0.12413 0.79234 0.97939 1.00000
  S33 S 0.76215 0.65445 0.15830 1.00000
  S34 S 0.58429 0.22610 0.71716 1.00000
  S35 S 0.34555 0.50385 0.10770 1.00000
  S36 S 0.43704 0.95766 0.83178 1.00000
  S37 S 0.12500 0.52455 0.89955 1.00000
  S38 S 0.16571 0.02390 0.78284 1.00000
  S39 S 0.20766 0.18704 0.33178 1.00000
  S40 S 0.62587 0.45766 0.52061 1.00000
  S41 S 0.77390 0.49105 0.35819 1.00000
  S42 S 0.31296 0.29234 0.66822 1.00000
  S43 S 0.47545 0.37500 0.60045 1.00000
  S44 S 0.77455 0.87500 0.39955 1.00000
  S45 S 0.26215 0.10385 0.10770 1.00000
  S46 S 0.11714 0.25895 0.78284 1.00000
  S47 S 0.48785 0.14615 0.39230 1.00000
  S48 S 0.81296 0.14474 0.02061 1.00000
  S49 S 0.25385 0.64615 0.65830 1.00000
  S50 S 0.98785 0.59555 0.34170 1.00000
  S51 S 0.27455 0.87500 0.89955 1.00000
  S52 S 0.54234 0.06296 0.16822 1.00000
  S53 S 0.35526 0.68704 0.97939 1.00000
  S54 S 0.12587 0.60526 0.16822 1.00000
  S55 S 0.61714 0.83429 0.85819 1.00000
  S56 S 0.27390 0.91571 0.28284 1.00000
  O1 O 0.25000 0.75000 0.50000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
Get direct link