Ba4TmSi3AsS13
Alexandria ALEXAlex-ID: agm010540484 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba4TmSi3AsS13
Alex-ID
agm010540484
Elements
5
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,291.81
ų
Cell a
12.5888
Å
Cell b
11.9349
Å
Cell c
15.6704
Å
α angle
90.00
°
β angle
103.24
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4TmSi3AsS13
Ba
16.00 · 18.2%
Tm
4.00 · 4.5%
Si
12.00 · 13.6%
As
4.00 · 4.5%
S
52.00 · 59.1%
Energy & Stability
Energy above hull
0.0020
eV/atom
Formation energy
-1.7703
eV/atom
Corrected total energy
-502.7344
eV
Raw total energy
-468.2345
eV
Electronic Structure
Indirect band gap
1.7288
eV
Direct band gap
1.7288
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4E13_1_spg14
Decomposition
As2S3 Ba2SiS4 SiS2 Tm2S3
Computed at
2025-02-01 18:45:16
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: agm010540484).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010540484
data_agm010540484
_cell_length_a 12.58881
_cell_length_b 11.93485
_cell_length_c 15.67039
_cell_angle_alpha 90.00000
_cell_angle_beta 103.24135
_cell_angle_gamma 90.00000
_cell_volume 2291.81235
_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 0.34005 0.31560 0.12642 1.00000
Ba2 Ba 0.05007 0.67422 0.44572 1.00000
Ba3 Ba 0.55007 0.82578 0.44572 1.00000
Ba4 Ba 0.27060 0.33050 0.76323 1.00000
Ba5 Ba 0.44993 0.17422 0.55428 1.00000
Ba6 Ba 0.15995 0.81560 0.87358 1.00000
Ba7 Ba 0.77060 0.16950 0.76323 1.00000
Ba8 Ba 0.85394 0.82430 0.66086 1.00000
Ba9 Ba 0.35394 0.67570 0.66086 1.00000
Ba10 Ba 0.64606 0.32431 0.33914 1.00000
Ba11 Ba 0.94993 0.32578 0.55428 1.00000
Ba12 Ba 0.84005 0.18440 0.12642 1.00000
Ba13 Ba 0.65995 0.68440 0.87358 1.00000
Ba14 Ba 0.72940 0.66950 0.23677 1.00000
Ba15 Ba 0.22940 0.83050 0.23677 1.00000
Ba16 Ba 0.14606 0.17569 0.33914 1.00000
Tm1 Tm 0.04918 0.52179 0.14401 1.00000
Tm2 Tm 0.54918 0.97821 0.14401 1.00000
Tm3 Tm 0.95082 0.47821 0.85599 1.00000
Tm4 Tm 0.45082 0.02179 0.85599 1.00000
Si1 Si 0.58111 0.37777 0.83185 1.00000
Si2 Si 0.55705 0.21872 0.01052 1.00000
Si3 Si 0.07426 0.58744 0.68539 1.00000
Si4 Si 0.91889 0.87777 0.16815 1.00000
Si5 Si 0.94295 0.71872 0.98948 1.00000
Si6 Si 0.42574 0.08744 0.31461 1.00000
Si7 Si 0.92574 0.41256 0.31461 1.00000
Si8 Si 0.57426 0.91256 0.68539 1.00000
Si9 Si 0.05705 0.28128 0.01052 1.00000
Si10 Si 0.44295 0.78128 0.98948 1.00000
Si11 Si 0.41889 0.62223 0.16815 1.00000
Si12 Si 0.08111 0.12223 0.83185 1.00000
As1 As 0.87685 0.97761 0.42407 1.00000
As2 As 0.37685 0.52239 0.42407 1.00000
As3 As 0.62315 0.47761 0.57593 1.00000
As4 As 0.12315 0.02239 0.57593 1.00000
S1 S 0.46274 0.50408 0.81915 1.00000
S2 S 0.15121 0.49318 0.59915 1.00000
S3 S 0.65189 0.94615 0.81708 1.00000
S4 S 0.93738 0.05011 0.57350 1.00000
S5 S 0.35472 0.64214 0.02582 1.00000
S6 S 0.34811 0.05385 0.18292 1.00000
S7 S 0.51838 0.22275 0.76752 1.00000
S8 S 0.41410 0.78894 0.84900 1.00000
S9 S 0.59331 0.04195 0.32858 1.00000
S10 S 0.56262 0.55011 0.42650 1.00000
S11 S 0.85472 0.85786 0.02582 1.00000
S12 S 0.84811 0.44615 0.18292 1.00000
S13 S 0.81951 0.80386 0.44856 1.00000
S14 S 0.91410 0.71106 0.84900 1.00000
S15 S 0.78447 0.93753 0.21987 1.00000
S16 S 0.68049 0.30386 0.55144 1.00000
S17 S 0.71553 0.43753 0.78013 1.00000
S18 S 0.01838 0.27725 0.76752 1.00000
S19 S 0.84879 0.50682 0.40085 1.00000
S20 S 0.96274 0.99592 0.81915 1.00000
S21 S 0.31951 0.69614 0.44856 1.00000
S22 S 0.03726 0.00408 0.18085 1.00000
S23 S 0.64528 0.35786 0.97418 1.00000
S24 S 0.90175 0.23988 0.34489 1.00000
S25 S 0.98162 0.72275 0.23248 1.00000
S26 S 0.18049 0.19614 0.55144 1.00000
S27 S 0.58590 0.21106 0.15100 1.00000
S28 S 0.12718 0.43964 0.99400 1.00000
S29 S 0.34879 0.99318 0.40085 1.00000
S30 S 0.62718 0.06036 0.99400 1.00000
S31 S 0.40175 0.26012 0.34489 1.00000
S32 S 0.15189 0.55385 0.81708 1.00000
S33 S 0.90669 0.54195 0.67142 1.00000
S34 S 0.43738 0.44989 0.57350 1.00000
S35 S 0.39190 0.21523 0.94749 1.00000
S36 S 0.48162 0.77725 0.23248 1.00000
S37 S 0.89190 0.28477 0.94749 1.00000
S38 S 0.40669 0.95805 0.67142 1.00000
S39 S 0.87282 0.56036 0.00600 1.00000
S40 S 0.08590 0.28894 0.15100 1.00000
S41 S 0.65121 0.00682 0.59915 1.00000
S42 S 0.10810 0.71523 0.05251 1.00000
S43 S 0.37282 0.93964 0.00600 1.00000
S44 S 0.06262 0.94989 0.42650 1.00000
S45 S 0.21553 0.06247 0.78013 1.00000
S46 S 0.53726 0.49592 0.18085 1.00000
S47 S 0.09331 0.45805 0.32858 1.00000
S48 S 0.60810 0.78477 0.05251 1.00000
S49 S 0.09825 0.76012 0.65511 1.00000
S50 S 0.28447 0.56247 0.21987 1.00000
S51 S 0.59825 0.73988 0.65511 1.00000
S52 S 0.14528 0.14214 0.97418 1.00000
