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HEAS Data Platform · Materials Science Database

SmTa6Br13O3

Alexandria ALEX

Alex-ID: agm005248302 · Space group: I4_122 (#98)

Alexandria Database API

Basic Information

Formula
SmTa6Br13O3
Alex-ID
agm005248302
Elements
4
Sites
92
Space group
I4_122 (#98)
Crystal system
tetragonal
Volume
2,663.10
ų
Cell a
9.7199
Å
Cell b
9.7199
Å
Cell c
29.0140
Å
α angle
99.64
°
β angle
99.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTa6Br13O3
Sm
4.00 · 4.3%
Ta
24.00 · 26.1%
Br
52.00 · 56.5%
O
12.00 · 13.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4982
eV/atom
Corrected total energy
-587.6801
eV
Raw total energy
-579.2527
eV

Electronic Structure

Indirect band gap
0.9678
eV
Direct band gap
0.9995
eV
DOS at Fermi level
-0.5798
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6D13_1_spg98

Decomposition

SmTa6Br13O3

Computed at

2023-05-03 14:45:01.714788

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: agm005248302).

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 agm005248302
data_agm005248302
_cell_length_a     9.71987
_cell_length_b     9.71987
_cell_length_c     29.01399
_cell_angle_alpha  99.64268
_cell_angle_beta   99.64268
_cell_angle_gamma  90.00000
_cell_volume       2663.10290
_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 0.09600 0.09600 0.19200 1.00000
  Sm2 Sm 0.34600 0.84600 0.69200 1.00000
  Sm3 Sm 0.15400 0.65400 0.30800 1.00000
  Sm4 Sm 0.90400 0.90400 0.80800 1.00000
  Ta1 Ta 0.34584 0.29492 0.42901 1.00000
  Ta2 Ta 0.08318 0.13409 0.42901 1.00000
  Ta3 Ta 0.38409 0.09584 0.92901 1.00000
  Ta4 Ta 0.90416 0.61591 0.07099 1.00000
  Ta5 Ta 0.54492 0.83318 0.92901 1.00000
  Ta6 Ta 0.16682 0.45508 0.07099 1.00000
  Ta7 Ta 0.86591 0.91682 0.57099 1.00000
  Ta8 Ta 0.70508 0.65416 0.57099 1.00000
  Ta9 Ta 0.17760 0.74367 0.12609 1.00000
  Ta10 Ta 0.94850 0.38242 0.12609 1.00000
  Ta11 Ta 0.63242 0.92760 0.62609 1.00000
  Ta12 Ta 0.07240 0.36758 0.37391 1.00000
  Ta13 Ta 0.99367 0.69850 0.62609 1.00000
  Ta14 Ta 0.30150 0.00633 0.37391 1.00000
  Ta15 Ta 0.61758 0.05150 0.87391 1.00000
  Ta16 Ta 0.25633 0.82240 0.87391 1.00000
  Ta17 Ta 0.27620 0.25214 0.32274 1.00000
  Ta18 Ta 0.04654 0.07060 0.32274 1.00000
  Ta19 Ta 0.32060 0.02620 0.82274 1.00000
  Ta20 Ta 0.97380 0.67940 0.17726 1.00000
  Ta21 Ta 0.50214 0.79654 0.82274 1.00000
  Ta22 Ta 0.20346 0.49786 0.17726 1.00000
  Ta23 Ta 0.92940 0.95346 0.67726 1.00000
  Ta24 Ta 0.74786 0.72380 0.67726 1.00000
  Br1 Br 0.37084 0.37500 0.25000 1.00000
  Br2 Br 0.87916 0.87500 0.25000 1.00000
  Br3 Br 0.12500 0.12084 0.75000 1.00000
  Br4 Br 0.62500 0.62916 0.75000 1.00000
  Br5 Br 0.49905 0.38749 0.37465 1.00000
  Br6 Br 0.87560 0.98716 0.37465 1.00000
  Br7 Br 0.23716 0.24905 0.87465 1.00000
  Br8 Br 0.75095 0.76284 0.12535 1.00000
  Br9 Br 0.63749 0.62560 0.87465 1.00000
  Br10 Br 0.37440 0.36251 0.12535 1.00000
  Br11 Br 0.01284 0.12440 0.62535 1.00000
  Br12 Br 0.61251 0.50095 0.62535 1.00000
  Br13 Br 0.39097 0.70656 0.19270 1.00000
  Br14 Br 0.80173 0.48614 0.19270 1.00000
  Br15 Br 0.73614 0.14097 0.69270 1.00000
  Br16 Br 0.85903 0.26386 0.30730 1.00000
  Br17 Br 0.95656 0.55173 0.69270 1.00000
  Br18 Br 0.44827 0.04344 0.30730 1.00000
  Br19 Br 0.51386 0.19827 0.80730 1.00000
  Br20 Br 0.29344 0.60903 0.80730 1.00000
  Br21 Br 0.04390 0.21173 0.05950 1.00000
  Br22 Br 0.01560 0.84777 0.05950 1.00000
  Br23 Br 0.09777 0.79390 0.55950 1.00000
  Br24 Br 0.20610 0.90223 0.44050 1.00000
  Br25 Br 0.46173 0.76560 0.55950 1.00000
  Br26 Br 0.23440 0.53827 0.44050 1.00000
  Br27 Br 0.15223 0.98440 0.94050 1.00000
  Br28 Br 0.78827 0.95610 0.94050 1.00000
  Br29 Br 0.33552 0.65642 0.06320 1.00000
  Br30 Br 0.72769 0.40679 0.06320 1.00000
  Br31 Br 0.65679 0.08552 0.56320 1.00000
  Br32 Br 0.91448 0.34321 0.43680 1.00000
  Br33 Br 0.90642 0.47769 0.56320 1.00000
  Br34 Br 0.52231 0.09358 0.43680 1.00000
  Br35 Br 0.59321 0.27231 0.93680 1.00000
  Br36 Br 0.34358 0.66448 0.93680 1.00000
  Br37 Br 0.31954 0.31954 0.00000 1.00000
  Br38 Br 0.68046 0.68046 0.00000 1.00000
  Br39 Br 0.93046 0.06954 0.50000 1.00000
  Br40 Br 0.56954 0.43046 0.50000 1.00000
  Br41 Br 0.25214 0.25214 0.50428 1.00000
  Br42 Br 0.50214 0.00214 0.00428 1.00000
  Br43 Br 0.99786 0.49786 0.99572 1.00000
  Br44 Br 0.74786 0.74786 0.49572 1.00000
  Br45 Br 0.42563 0.74510 0.35969 1.00000
  Br46 Br 0.93405 0.61459 0.35969 1.00000
  Br47 Br 0.86459 0.17563 0.85969 1.00000
  Br48 Br 0.82437 0.13541 0.14031 1.00000
  Br49 Br 0.99510 0.68405 0.85969 1.00000
  Br50 Br 0.31595 0.00490 0.14031 1.00000
  Br51 Br 0.38541 0.06595 0.64031 1.00000
  Br52 Br 0.25490 0.57437 0.64031 1.00000
  O1 O 0.09491 0.32173 0.17501 1.00000
  O2 O 0.08010 0.85328 0.17501 1.00000
  O3 O 0.10328 0.84491 0.67501 1.00000
  O4 O 0.15509 0.89672 0.32499 1.00000
  O5 O 0.57173 0.83010 0.67501 1.00000
  O6 O 0.16990 0.42827 0.32499 1.00000
  O7 O 0.14672 0.91990 0.82499 1.00000
  O8 O 0.67827 0.90509 0.82499 1.00000
  O9 O 0.13561 0.13561 0.27122 1.00000
  O10 O 0.38561 0.88561 0.77122 1.00000
  O11 O 0.11439 0.61439 0.22878 1.00000
  O12 O 0.86439 0.86439 0.72878 1.00000
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