Tm2CrS4
Alexandria ALEXAlex-ID: agm005286374 · Space group: Pca2_1 (#29)
Basic Information
Formula
Tm2CrS4
Alex-ID
agm005286374
Elements
3
Sites
56
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,148.10
ų
Cell a
7.4032
Å
Cell b
12.4868
Å
Cell c
12.4197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm2CrS4
Tm
16.00 · 28.6%
Cr
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0614
eV/atom
Formation energy
-1.9751
eV/atom
Corrected total energy
-391.2156
eV
Raw total energy
-369.9849
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.2641
Total magnetisation
31.2976
μB
Additional Information
Prototype ID
AB2C4_66_spg29
Decomposition
Tm(Cr3S4)2 Tm2S3 Cr
Computed at
2024-10-08 19:17:02
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: agm005286374).
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 agm005286374
data_agm005286374
_cell_length_a 7.40321
_cell_length_b 12.48680
_cell_length_c 12.41965
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1148.10289
_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
Tm1 Tm 0.88368 0.56423 0.12884 1.00000
Tm2 Tm 0.11632 0.06423 0.87116 1.00000
Tm3 Tm 0.88368 0.06423 0.37116 1.00000
Tm4 Tm 0.11632 0.56423 0.62884 1.00000
Tm5 Tm 0.87233 0.73051 0.86713 1.00000
Tm6 Tm 0.12767 0.23051 0.13287 1.00000
Tm7 Tm 0.87233 0.23051 0.63287 1.00000
Tm8 Tm 0.12767 0.73051 0.36713 1.00000
Tm9 Tm 0.38505 0.92534 0.10641 1.00000
Tm10 Tm 0.61495 0.42534 0.89359 1.00000
Tm11 Tm 0.38505 0.42534 0.39359 1.00000
Tm12 Tm 0.61495 0.92534 0.60641 1.00000
Tm13 Tm 0.37165 0.72897 0.86587 1.00000
Tm14 Tm 0.62835 0.22897 0.13413 1.00000
Tm15 Tm 0.37165 0.22897 0.63413 1.00000
Tm16 Tm 0.62835 0.72897 0.36587 1.00000
Cr1 Cr 0.88039 0.93149 0.10906 1.00000
Cr2 Cr 0.11961 0.43149 0.89094 1.00000
Cr3 Cr 0.88039 0.43149 0.39094 1.00000
Cr4 Cr 0.11961 0.93149 0.60906 1.00000
Cr5 Cr 0.37842 0.56232 0.12809 1.00000
Cr6 Cr 0.62158 0.06232 0.87191 1.00000
Cr7 Cr 0.37842 0.06232 0.37191 1.00000
Cr8 Cr 0.62158 0.56232 0.62809 1.00000
S1 S 0.62698 0.87880 0.95149 1.00000
S2 S 0.37302 0.37880 0.04851 1.00000
S3 S 0.62698 0.37880 0.54851 1.00000
S4 S 0.37302 0.87880 0.45149 1.00000
S5 S 0.61878 0.61773 0.99126 1.00000
S6 S 0.38122 0.11773 0.00874 1.00000
S7 S 0.61878 0.11773 0.50874 1.00000
S8 S 0.38122 0.61773 0.49126 1.00000
S9 S 0.87905 0.76108 0.21110 1.00000
S10 S 0.12095 0.26108 0.78890 1.00000
S11 S 0.87905 0.26108 0.28890 1.00000
S12 S 0.12095 0.76108 0.71110 1.00000
S13 S 0.86276 0.51607 0.76778 1.00000
S14 S 0.13724 0.01607 0.23222 1.00000
S15 S 0.86276 0.01607 0.73222 1.00000
S16 S 0.13724 0.51607 0.26778 1.00000
S17 S 0.11856 0.86884 0.96915 1.00000
S18 S 0.88144 0.36884 0.03085 1.00000
S19 S 0.11856 0.36884 0.53085 1.00000
S20 S 0.88144 0.86884 0.46915 1.00000
S21 S 0.12834 0.60605 0.97749 1.00000
S22 S 0.87166 0.10605 0.02251 1.00000
S23 S 0.12834 0.10605 0.52251 1.00000
S24 S 0.87166 0.60605 0.47749 1.00000
S25 S 0.37798 0.73855 0.21011 1.00000
S26 S 0.62202 0.23855 0.78989 1.00000
S27 S 0.37798 0.23855 0.28989 1.00000
S28 S 0.62202 0.73855 0.71011 1.00000
S29 S 0.36621 0.51303 0.77051 1.00000
S30 S 0.63379 0.01303 0.22949 1.00000
S31 S 0.36621 0.01303 0.72949 1.00000
S32 S 0.63379 0.51303 0.27051 1.00000
