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CaTmGa3S6O

Alexandria ALEX

Alex-ID: agm010955074 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CaTmGa3S6O
Alex-ID
agm010955074
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
512.38
ų
Cell a
5.9980
Å
Cell b
9.2195
Å
Cell c
9.2661
Å
α angle
90.00
°
β angle
90.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTmGa3S6O
Ca
2.00 · 8.3%
Tm
2.00 · 8.3%
Ga
6.00 · 25.0%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-1.7862
eV/atom
Corrected total energy
-133.4377
eV
Raw total energy
-124.0716
eV

Electronic Structure

Indirect band gap
2.8277
eV
Direct band gap
2.8688
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_13_spg4

Decomposition

Ca(GaS2)2 Ga2S3 Tm2SO2

Computed at

2024-12-11 20:18:14

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: agm010955074).

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 agm010955074
data_agm010955074
_cell_length_a     5.99799
_cell_length_b     9.21947
_cell_length_c     9.26613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.53998
_cell_angle_gamma  90.00000
_cell_volume       512.37816
_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
  Ca1 Ca 0.99877 0.66146 0.90283 1.00000
  Ca2 Ca 0.00123 0.16146 0.09717 1.00000
  Tm1 Tm 0.02011 0.35560 0.60015 1.00000
  Tm2 Tm 0.97989 0.85560 0.39985 1.00000
  Ga1 Ga 0.50016 0.49847 0.24705 1.00000
  Ga2 Ga 0.49984 0.99847 0.75295 1.00000
  Ga3 Ga 0.56479 0.86861 0.13593 1.00000
  Ga4 Ga 0.43521 0.36861 0.86407 1.00000
  Ga5 Ga 0.57021 0.12466 0.39338 1.00000
  Ga6 Ga 0.42979 0.62466 0.60662 1.00000
  S1 S 0.19568 0.87120 0.13303 1.00000
  S2 S 0.80432 0.37120 0.86697 1.00000
  S3 S 0.19922 0.13751 0.39956 1.00000
  S4 S 0.80078 0.63751 0.60044 1.00000
  S5 S 0.24696 0.82943 0.67576 1.00000
  S6 S 0.75304 0.32943 0.32424 1.00000
  S7 S 0.23669 0.16412 0.81138 1.00000
  S8 S 0.76331 0.66412 0.18862 1.00000
  S9 S 0.74344 0.93839 0.93152 1.00000
  S10 S 0.25656 0.43839 0.06848 1.00000
  S11 S 0.77122 0.06899 0.59621 1.00000
  S12 S 0.22878 0.56899 0.40379 1.00000
  O1 O 0.28206 0.48005 0.71900 1.00000
  O2 O 0.71794 0.98005 0.28100 1.00000
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