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HEAS Data Platform · Materials Science Database

K3SmSi2O7

Alexandria ALEX

Alex-ID: agm005239643 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
K3SmSi2O7
Alex-ID
agm005239643
Elements
4
Sites
78
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
1,290.99
ų
Cell a
10.0870
Å
Cell b
10.0870
Å
Cell c
14.6510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SmSi2O7
K
18.00 · 23.1%
Sm
6.00 · 7.7%
Si
12.00 · 15.4%
O
42.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0601
eV/atom
Corrected total energy
-560.1921
eV
Raw total energy
-530.6959
eV

Electronic Structure

Indirect band gap
3.6192
eV
Direct band gap
3.6192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_12_spg193

Decomposition

K3SmSi2O7

Computed at

2023-02-01 14:17:01.647801

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: agm005239643).

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 agm005239643
data_agm005239643
_cell_length_a     10.08698
_cell_length_b     10.08698
_cell_length_c     14.65105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       1290.98531
_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
  K1 K 0.66874 0.66874 0.90971 1.00000
  K2 K 0.33126 0.00000 0.90971 1.00000
  K3 K 0.00000 0.33126 0.90971 1.00000
  K4 K 0.33126 0.33126 0.09029 1.00000
  K5 K 0.66874 0.00000 0.09029 1.00000
  K6 K 0.00000 0.66874 0.09029 1.00000
  K7 K 0.33126 0.33126 0.40971 1.00000
  K8 K 0.66874 0.00000 0.40971 1.00000
  K9 K 0.00000 0.66874 0.40971 1.00000
  K10 K 0.66874 0.66874 0.59029 1.00000
  K11 K 0.33126 0.00000 0.59029 1.00000
  K12 K 0.00000 0.33126 0.59029 1.00000
  K13 K 0.66667 0.33333 0.75000 1.00000
  K14 K 0.33333 0.66667 0.75000 1.00000
  K15 K 0.33333 0.66667 0.25000 1.00000
  K16 K 0.66667 0.33333 0.25000 1.00000
  K17 K 0.00000 0.00000 0.00000 1.00000
  K18 K 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.75000 1.00000
  Sm2 Sm 0.00000 0.00000 0.25000 1.00000
  Sm3 Sm 0.66667 0.33333 0.00000 1.00000
  Sm4 Sm 0.33333 0.66667 0.00000 1.00000
  Sm5 Sm 0.33333 0.66667 0.50000 1.00000
  Sm6 Sm 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.34064 0.34064 0.85658 1.00000
  Si2 Si 0.65936 0.00000 0.85658 1.00000
  Si3 Si 0.00000 0.65936 0.85658 1.00000
  Si4 Si 0.65936 0.65936 0.14342 1.00000
  Si5 Si 0.34064 0.00000 0.14342 1.00000
  Si6 Si 0.00000 0.34064 0.14342 1.00000
  Si7 Si 0.65936 0.65936 0.35658 1.00000
  Si8 Si 0.34064 0.00000 0.35658 1.00000
  Si9 Si 0.00000 0.34064 0.35658 1.00000
  Si10 Si 0.34064 0.34064 0.64342 1.00000
  Si11 Si 0.65936 0.00000 0.64342 1.00000
  Si12 Si 0.00000 0.65936 0.64342 1.00000
  O1 O 0.32153 0.84621 0.09336 1.00000
  O2 O 0.15379 0.47532 0.09336 1.00000
  O3 O 0.52468 0.67847 0.09336 1.00000
  O4 O 0.84621 0.32153 0.09336 1.00000
  O5 O 0.47532 0.15379 0.09336 1.00000
  O6 O 0.67847 0.52468 0.09336 1.00000
  O7 O 0.67847 0.15379 0.90664 1.00000
  O8 O 0.84621 0.52468 0.90664 1.00000
  O9 O 0.47532 0.32153 0.90664 1.00000
  O10 O 0.15379 0.67847 0.90664 1.00000
  O11 O 0.52468 0.84621 0.90664 1.00000
  O12 O 0.32153 0.47532 0.90664 1.00000
  O13 O 0.67847 0.15379 0.59336 1.00000
  O14 O 0.84621 0.52468 0.59336 1.00000
  O15 O 0.47532 0.32153 0.59336 1.00000
  O16 O 0.15379 0.67847 0.59336 1.00000
  O17 O 0.52468 0.84621 0.59336 1.00000
  O18 O 0.32153 0.47532 0.59336 1.00000
  O19 O 0.32153 0.84621 0.40664 1.00000
  O20 O 0.15379 0.47532 0.40664 1.00000
  O21 O 0.52468 0.67847 0.40664 1.00000
  O22 O 0.84621 0.32153 0.40664 1.00000
  O23 O 0.47532 0.15379 0.40664 1.00000
  O24 O 0.67847 0.52468 0.40664 1.00000
  O25 O 0.17824 0.17824 0.85393 1.00000
  O26 O 0.82176 0.00000 0.85393 1.00000
  O27 O 0.00000 0.82176 0.85393 1.00000
  O28 O 0.82176 0.82176 0.14607 1.00000
  O29 O 0.17824 1.00000 0.14607 1.00000
  O30 O 1.00000 0.17824 0.14607 1.00000
  O31 O 0.82176 0.82176 0.35393 1.00000
  O32 O 0.17824 1.00000 0.35393 1.00000
  O33 O 1.00000 0.17824 0.35393 1.00000
  O34 O 0.17824 0.17824 0.64607 1.00000
  O35 O 0.82176 0.00000 0.64607 1.00000
  O36 O 0.00000 0.82176 0.64607 1.00000
  O37 O 0.40373 0.40373 0.75000 1.00000
  O38 O 0.59627 0.00000 0.75000 1.00000
  O39 O 0.00000 0.59627 0.75000 1.00000
  O40 O 0.59627 0.59627 0.25000 1.00000
  O41 O 0.40373 0.00000 0.25000 1.00000
  O42 O 0.00000 0.40373 0.25000 1.00000
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