ErTl2P2S7
Alexandria ALEXAlex-ID: agm011513422 · Space group: P2_1/c (#14)
Basic Information
Formula
ErTl2P2S7
Alex-ID
agm011513422
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,294.45
ų
Cell a
6.6643
Å
Cell b
9.5531
Å
Cell c
21.8144
Å
α angle
68.76
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ErTl2P2S7
Er
4.00 · 8.3%
Tl
8.00 · 16.7%
P
8.00 · 16.7%
S
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1362
eV/atom
Corrected total energy
-250.5661
eV
Raw total energy
-231.9892
eV
Electronic Structure
Indirect band gap
2.2031
eV
Direct band gap
2.2031
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D7_60_spg14
Decomposition
ErTl2P2S7
Computed at
2024-08-04 19:47:50.474374
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: agm011513422).
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 agm011513422
data_agm011513422
_cell_length_a 6.66432
_cell_length_b 9.55310
_cell_length_c 21.81443
_cell_angle_alpha 68.75758
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1294.45190
_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
Er1 Er 0.46799 0.84484 0.83749 1.00000
Er2 Er 0.96799 0.15516 0.66251 1.00000
Er3 Er 0.53201 0.15516 0.16251 1.00000
Er4 Er 0.03201 0.84484 0.33749 1.00000
Tl1 Tl 0.98765 0.30557 0.32151 1.00000
Tl2 Tl 0.48646 0.26620 0.49649 1.00000
Tl3 Tl 0.01354 0.26620 0.99649 1.00000
Tl4 Tl 0.51235 0.30557 0.82151 1.00000
Tl5 Tl 0.51354 0.73380 0.50351 1.00000
Tl6 Tl 0.01235 0.69443 0.67849 1.00000
Tl7 Tl 0.48765 0.69443 0.17849 1.00000
Tl8 Tl 0.98646 0.73380 0.00351 1.00000
P1 P 0.50842 0.94861 0.67023 1.00000
P2 P 0.99781 0.51051 0.54993 1.00000
P3 P 0.00842 0.05139 0.82977 1.00000
P4 P 0.99158 0.94861 0.17023 1.00000
P5 P 0.50219 0.51051 0.04993 1.00000
P6 P 0.49781 0.48949 0.95007 1.00000
P7 P 0.49158 0.05139 0.32977 1.00000
P8 P 0.00219 0.48949 0.45007 1.00000
S1 S 0.23356 0.38821 0.60157 1.00000
S2 S 0.26644 0.38821 0.10157 1.00000
S3 S 0.73356 0.61179 0.89843 1.00000
S4 S 0.50206 0.26593 0.26288 1.00000
S5 S 0.56168 0.08952 0.72144 1.00000
S6 S 0.25038 0.99893 0.61427 1.00000
S7 S 0.24082 0.59376 0.90489 1.00000
S8 S 0.75038 0.00107 0.88573 1.00000
S9 S 0.25918 0.59376 0.40489 1.00000
S10 S 0.50906 0.26788 0.96832 1.00000
S11 S 0.06168 0.91048 0.77856 1.00000
S12 S 0.00906 0.73212 0.53168 1.00000
S13 S 0.74962 0.00107 0.38573 1.00000
S14 S 0.74082 0.40624 0.59511 1.00000
S15 S 0.75382 0.98211 0.10642 1.00000
S16 S 0.24618 0.01789 0.89358 1.00000
S17 S 0.74618 0.98211 0.60642 1.00000
S18 S 0.75918 0.40624 0.09511 1.00000
S19 S 0.00206 0.73407 0.23712 1.00000
S20 S 0.24962 0.99893 0.11427 1.00000
S21 S 0.93832 0.08952 0.22144 1.00000
S22 S 0.49094 0.73212 0.03168 1.00000
S23 S 0.99794 0.26593 0.76288 1.00000
S24 S 0.99094 0.26788 0.46832 1.00000
S25 S 0.43832 0.91048 0.27856 1.00000
S26 S 0.49794 0.73407 0.73712 1.00000
S27 S 0.25382 0.01789 0.39358 1.00000
S28 S 0.76644 0.61179 0.39843 1.00000
