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Sm20GaSi19N33Cl2O19

Alexandria ALEX

Alex-ID: agm010227904 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sm20GaSi19N33Cl2O19
Alex-ID
agm010227904
Elements
6
Sites
94
Space group
Pm (#6)
Crystal system
monoclinic
Volume
1,349.67
ų
Cell a
10.4753
Å
Cell b
11.6111
Å
Cell c
11.0966
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm20GaSi19N33Cl2O19
Sm
20.00 · 21.3%
Ga
1.00 · 1.1%
Si
19.00 · 20.2%
N
33.00 · 35.1%
Cl
2.00 · 2.1%
O
19.00 · 20.2%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-2.2902
eV/atom
Corrected total energy
-774.9573
eV
Raw total energy
-761.6138
eV

Electronic Structure

Indirect band gap
3.0547
eV
Direct band gap
3.0793
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C19D19E20F33_0_spg6

Decomposition

Sm3Si6N11 GaN Sm2SiO5 SmClO Sm2O3

Computed at

2025-03-12 06:11:41

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: agm010227904).

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 agm010227904
data_agm010227904
_cell_length_a     10.47527
_cell_length_b     11.61113
_cell_length_c     11.09659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.17588
_cell_angle_gamma  90.00000
_cell_volume       1349.66970
_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 0.00557 0.83763 0.99910 1.00000
  Sm2 Sm 0.90106 0.00000 0.64003 1.00000
  Sm3 Sm 0.86406 0.50000 0.88747 1.00000
  Sm4 Sm 0.86011 0.22817 0.39433 1.00000
  Sm5 Sm 0.86011 0.77183 0.39433 1.00000
  Sm6 Sm 0.64650 0.24414 0.89557 1.00000
  Sm7 Sm 0.64650 0.75586 0.89557 1.00000
  Sm8 Sm 0.62880 0.50000 0.38489 1.00000
  Sm9 Sm 0.60645 0.00000 0.12805 1.00000
  Sm10 Sm 0.49674 0.82751 0.50206 1.00000
  Sm11 Sm 0.49674 0.17249 0.50206 1.00000
  Sm12 Sm 0.36951 0.00000 0.87606 1.00000
  Sm13 Sm 0.35636 0.50000 0.61163 1.00000
  Sm14 Sm 0.35332 0.22663 0.10469 1.00000
  Sm15 Sm 0.35332 0.77337 0.10469 1.00000
  Sm16 Sm 0.14208 0.23610 0.59941 1.00000
  Sm17 Sm 0.14208 0.76390 0.59941 1.00000
  Sm18 Sm 0.13263 0.50000 0.11356 1.00000
  Sm19 Sm 0.13677 0.00000 0.37392 1.00000
  Sm20 Sm 0.00557 0.16237 0.99910 1.00000
  Ga1 Ga 0.78101 0.00000 0.89471 1.00000
  Si1 Si 0.88622 0.25058 0.74167 1.00000
  Si2 Si 0.88622 0.74942 0.74167 1.00000
  Si3 Si 0.85065 0.63582 0.14566 1.00000
  Si4 Si 0.85065 0.36418 0.14566 1.00000
  Si5 Si 0.70408 0.00000 0.39292 1.00000
  Si6 Si 0.65111 0.63305 0.64330 1.00000
  Si7 Si 0.65111 0.36695 0.64330 1.00000
  Si8 Si 0.61540 0.75357 0.24258 1.00000
  Si9 Si 0.61540 0.24643 0.24258 1.00000
  Si10 Si 0.38784 0.24578 0.75726 1.00000
  Si11 Si 0.38784 0.75422 0.75726 1.00000
  Si12 Si 0.34745 0.63580 0.35139 1.00000
  Si13 Si 0.34745 0.36420 0.35139 1.00000
  Si14 Si 0.28018 0.00000 0.61384 1.00000
  Si15 Si 0.21746 0.00000 0.10490 1.00000
  Si16 Si 0.15325 0.63463 0.85402 1.00000
  Si17 Si 0.15325 0.36537 0.85402 1.00000
  Si18 Si 0.11283 0.75823 0.26068 1.00000
  Si19 Si 0.11283 0.24177 0.26068 1.00000
  N1 N 0.96994 0.27414 0.19220 1.00000
  N2 N 0.96994 0.72586 0.19220 1.00000
  N3 N 0.90838 0.50000 0.12143 1.00000
  N4 N 0.82512 0.13223 0.81277 1.00000
  N5 N 0.82512 0.86777 0.81277 1.00000
  N6 N 0.77529 0.64018 0.74525 1.00000
  N7 N 0.77529 0.35982 0.74525 1.00000
  N8 N 0.72862 0.64694 0.25065 1.00000
  N9 N 0.72862 0.35306 0.25065 1.00000
  N10 N 0.66844 0.12200 0.31571 1.00000
  N11 N 0.66844 0.87800 0.31571 1.00000
  N12 N 0.59068 0.50000 0.60953 1.00000
  N13 N 0.53279 0.27594 0.69449 1.00000
  N14 N 0.53279 0.72406 0.69449 1.00000
  N15 N 0.47064 0.27683 0.30315 1.00000
  N16 N 0.47064 0.72317 0.30315 1.00000
  N17 N 0.40420 0.50000 0.37856 1.00000
  N18 N 0.38425 0.00000 0.09603 1.00000
  N19 N 0.33542 0.12340 0.68129 1.00000
  N20 N 0.33542 0.87660 0.68129 1.00000
  N21 N 0.27732 0.64590 0.75204 1.00000
  N22 N 0.27732 0.35410 0.75204 1.00000
  N23 N 0.22669 0.64853 0.24722 1.00000
  N24 N 0.22669 0.35147 0.24722 1.00000
  N25 N 0.17086 0.12266 0.18088 1.00000
  N26 N 0.17086 0.87734 0.18088 1.00000
  N27 N 0.15336 0.00000 0.96091 1.00000
  N28 N 0.11796 0.00000 0.59640 1.00000
  N29 N 0.09649 0.50000 0.88660 1.00000
  N30 N 0.08037 0.19580 0.40250 1.00000
  N31 N 0.08037 0.80420 0.40250 1.00000
  N32 N 0.03163 0.27797 0.80407 1.00000
  N33 N 0.03163 0.72203 0.80407 1.00000
  Cl1 Cl 0.57409 0.50000 0.95009 1.00000
  Cl2 Cl 0.07939 0.50000 0.54661 1.00000
  O1 O 0.91466 0.20419 0.60102 1.00000
  O2 O 0.91466 0.79581 0.60102 1.00000
  O3 O 0.86020 0.00000 0.42715 1.00000
  O4 O 0.85946 0.00000 0.04732 1.00000
  O5 O 0.81708 0.68109 0.00553 1.00000
  O6 O 0.81708 0.31891 0.00553 1.00000
  O7 O 0.68314 0.31563 0.50446 1.00000
  O8 O 0.68314 0.68437 0.50446 1.00000
  O9 O 0.62897 0.00000 0.52491 1.00000
  O10 O 0.60316 0.00000 0.92052 1.00000
  O11 O 0.58541 0.20368 0.10106 1.00000
  O12 O 0.58541 0.79632 0.10106 1.00000
  O13 O 0.41977 0.20203 0.89816 1.00000
  O14 O 0.41977 0.79797 0.89816 1.00000
  O15 O 0.34647 0.00000 0.47284 1.00000
  O16 O 0.32264 0.31420 0.49203 1.00000
  O17 O 0.32264 0.68580 0.49203 1.00000
  O18 O 0.18848 0.68359 0.99314 1.00000
  O19 O 0.18848 0.31641 0.99314 1.00000
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