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Sm5Ti2AuSe5O7

Alexandria ALEX

Alex-ID: agm010917243 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
Sm5Ti2AuSe5O7
Alex-ID
agm010917243
Elements
5
Sites
80
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,469.33
ų
Cell a
3.9487
Å
Cell b
18.7779
Å
Cell c
19.8162
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ti2AuSe5O7
Sm
20.00 · 25.0%
Ti
8.00 · 10.0%
Au
4.00 · 5.0%
Se
20.00 · 25.0%
O
28.00 · 35.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-2.7766
eV/atom
Corrected total energy
-601.5064
eV
Raw total energy
-581.8423
eV

Electronic Structure

Indirect band gap
1.0936
eV
Direct band gap
1.0936
eV
DOS at Fermi level
-0.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D5E7_0_spg62

Decomposition

Sm2SeO2 Sm10Se19 AuSe Sm2Ti2Se2O5 Au

Computed at

2025-05-25 15:33:00.421587

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: agm010917243).

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 agm010917243
data_agm010917243
_cell_length_a     3.94868
_cell_length_b     18.77790
_cell_length_c     19.81624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00612
_cell_angle_gamma  90.00000
_cell_volume       1469.33307
_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 0.25344 0.03741 0.81802 1.00000
  Sm2 Sm 0.75695 0.25990 0.61561 1.00000
  Sm3 Sm 0.26012 0.20976 0.18259 1.00000
  Sm4 Sm 0.26012 0.79024 0.68259 1.00000
  Sm5 Sm 0.25746 0.23985 0.38454 1.00000
  Sm6 Sm 0.25344 0.96259 0.31802 1.00000
  Sm7 Sm 0.75849 0.94660 0.95715 1.00000
  Sm8 Sm 0.75357 0.46282 0.18200 1.00000
  Sm9 Sm 0.25746 0.76015 0.88454 1.00000
  Sm10 Sm 0.75990 0.29032 0.81757 1.00000
  Sm11 Sm 0.26145 0.88414 0.49201 1.00000
  Sm12 Sm 0.26145 0.11586 0.99201 1.00000
  Sm13 Sm 0.75357 0.53718 0.68200 1.00000
  Sm14 Sm 0.75695 0.74010 0.11561 1.00000
  Sm15 Sm 0.76152 0.38433 0.00806 1.00000
  Sm16 Sm 0.25845 0.55363 0.04285 1.00000
  Sm17 Sm 0.75849 0.05340 0.45715 1.00000
  Sm18 Sm 0.75990 0.70968 0.31757 1.00000
  Sm19 Sm 0.76152 0.61567 0.50806 1.00000
  Sm20 Sm 0.25845 0.44637 0.54285 1.00000
  Ti1 Ti 0.78852 0.92254 0.62117 1.00000
  Ti2 Ti 0.28845 0.57733 0.37889 1.00000
  Ti3 Ti 0.25988 0.36970 0.69812 1.00000
  Ti4 Ti 0.76083 0.86988 0.80194 1.00000
  Ti5 Ti 0.25988 0.63030 0.19812 1.00000
  Ti6 Ti 0.76083 0.13012 0.30194 1.00000
  Ti7 Ti 0.28845 0.42267 0.87889 1.00000
  Ti8 Ti 0.78852 0.07746 0.12117 1.00000
  Au1 Au 0.52715 0.59982 0.88810 1.00000
  Au2 Au 0.02721 0.09972 0.61200 1.00000
  Au3 Au 0.02721 0.90028 0.11200 1.00000
  Au4 Au 0.52715 0.40018 0.38810 1.00000
  Se1 Se 0.76118 0.71069 0.77609 1.00000
  Se2 Se 0.75437 0.97060 0.19869 1.00000
  Se3 Se 0.25825 0.63738 0.62537 1.00000
  Se4 Se 0.25475 0.52947 0.80133 1.00000
  Se5 Se 0.75687 0.21347 0.06529 1.00000
  Se6 Se 0.75808 0.86245 0.37473 1.00000
  Se7 Se 0.75808 0.13755 0.87473 1.00000
  Se8 Se 0.25475 0.47053 0.30133 1.00000
  Se9 Se 0.25825 0.36262 0.12537 1.00000
  Se10 Se 0.80750 0.66816 0.97701 1.00000
  Se11 Se 0.30787 0.83208 0.02307 1.00000
  Se12 Se 0.26091 0.78941 0.22416 1.00000
  Se13 Se 0.30787 0.16792 0.52307 1.00000
  Se14 Se 0.75437 0.02940 0.69869 1.00000
  Se15 Se 0.80750 0.33184 0.47701 1.00000
  Se16 Se 0.25682 0.28668 0.93487 1.00000
  Se17 Se 0.26091 0.21059 0.72416 1.00000
  Se18 Se 0.76118 0.28931 0.27609 1.00000
  Se19 Se 0.75687 0.78653 0.56529 1.00000
  Se20 Se 0.25682 0.71332 0.43487 1.00000
  O1 O 0.25946 0.99811 0.43181 1.00000
  O2 O 0.25502 0.53806 0.16561 1.00000
  O3 O 0.75508 0.05000 0.02922 1.00000
  O4 O 0.25686 0.85441 0.79791 1.00000
  O5 O 0.75665 0.35424 0.70217 1.00000
  O6 O 0.25686 0.14559 0.29791 1.00000
  O7 O 0.25497 0.09046 0.11799 1.00000
  O8 O 0.75665 0.64576 0.20217 1.00000
  O9 O 0.25497 0.90954 0.61799 1.00000
  O10 O 0.75507 0.96214 0.83443 1.00000
  O11 O 0.75578 0.86011 0.70419 1.00000
  O12 O 0.25505 0.45018 0.97082 1.00000
  O13 O 0.75791 0.16917 0.39102 1.00000
  O14 O 0.75791 0.83083 0.89102 1.00000
  O15 O 0.75946 0.50167 0.56821 1.00000
  O16 O 0.75946 0.49833 0.06821 1.00000
  O17 O 0.75578 0.13989 0.20419 1.00000
  O18 O 0.25946 0.00189 0.93181 1.00000
  O19 O 0.75491 0.59035 0.38209 1.00000
  O20 O 0.25505 0.54982 0.47082 1.00000
  O21 O 0.25745 0.66943 0.10908 1.00000
  O22 O 0.25566 0.63984 0.29589 1.00000
  O23 O 0.75507 0.03786 0.33443 1.00000
  O24 O 0.25566 0.36016 0.79589 1.00000
  O25 O 0.75491 0.40965 0.88209 1.00000
  O26 O 0.25502 0.46194 0.66561 1.00000
  O27 O 0.25745 0.33057 0.60908 1.00000
  O28 O 0.75508 0.95000 0.52922 1.00000
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