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Ba3TmU2S9

Alexandria ALEX

Alex-ID: agm004678570 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3TmU2S9
Alex-ID
agm004678570
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
426.56
ų
Cell a
7.3743
Å
Cell b
7.3743
Å
Cell c
9.0574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TmU2S9
Ba
3.00 · 20.0%
Tm
1.00 · 6.7%
U
2.00 · 13.3%
S
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-2.1691
eV/atom
Corrected total energy
-102.4994
eV
Raw total energy
-96.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.6647
Total magnetisation
3.0002
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

BaU2S5 Ba5(US4)3 Ba(TmS2)2 Ba2TmUS6

Computed at

2022-07-01 10:51:15.933189

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: agm004678570).

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 agm004678570
data_agm004678570
_cell_length_a     7.37434
_cell_length_b     7.37434
_cell_length_c     9.05736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       426.55878
_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
  Ba1 Ba 0.33333 0.66667 0.65653 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66667 0.33333 0.34347 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33333 0.66667 0.16971 1.00000
  U2 U 0.66667 0.33333 0.83029 1.00000
  S1 S 0.83278 0.16722 0.66785 1.00000
  S2 S 0.83278 0.66557 0.66785 1.00000
  S3 S 0.33443 0.16722 0.66785 1.00000
  S4 S 0.66557 0.83278 0.33215 1.00000
  S5 S 0.16722 0.33443 0.33215 1.00000
  S6 S 0.16722 0.83278 0.33215 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.00000 0.50000 0.00000 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
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