Er2MgS4
Alexandria ALEXAlex-ID: agm006229441 · Space group: Pca2_1 (#29)
Basic Information
Formula
Er2MgS4
Alex-ID
agm006229441
Elements
3
Sites
56
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,200.22
ų
Cell a
7.4941
Å
Cell b
12.5920
Å
Cell c
12.7187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er2MgS4
Er
16.00 · 28.6%
Mg
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0219
eV/atom
Formation energy
-2.2571
eV/atom
Corrected total energy
-344.2398
eV
Raw total energy
-323.0090
eV
Electronic Structure
Indirect band gap
1.4671
eV
Direct band gap
1.4716
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_66_spg29
Decomposition
Er2S3 MgS
Computed at
2024-11-01 22:33:53
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: agm006229441).
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 agm006229441
data_agm006229441
_cell_length_a 7.49411
_cell_length_b 12.59203
_cell_length_c 12.71872
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1200.21613
_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 0.87914 0.10805 0.68570 1.00000
Er2 Er 0.12086 0.89195 0.18570 1.00000
Er3 Er 0.87914 0.39195 0.18570 1.00000
Er4 Er 0.12086 0.60805 0.68570 1.00000
Er5 Er 0.37898 0.13014 0.32655 1.00000
Er6 Er 0.62102 0.86986 0.82655 1.00000
Er7 Er 0.37898 0.36986 0.82655 1.00000
Er8 Er 0.62102 0.63014 0.32655 1.00000
Er9 Er 0.62464 0.13195 0.99054 1.00000
Er10 Er 0.37536 0.86805 0.49054 1.00000
Er11 Er 0.62464 0.36805 0.49054 1.00000
Er12 Er 0.37536 0.63195 0.99054 1.00000
Er13 Er 0.12485 0.13273 0.98937 1.00000
Er14 Er 0.87515 0.86727 0.48937 1.00000
Er15 Er 0.12485 0.36727 0.48937 1.00000
Er16 Er 0.87515 0.63273 0.98937 1.00000
Mg1 Mg 0.37482 0.10632 0.68929 1.00000
Mg2 Mg 0.62518 0.89368 0.18929 1.00000
Mg3 Mg 0.37482 0.39368 0.18929 1.00000
Mg4 Mg 0.62518 0.60632 0.68929 1.00000
Mg5 Mg 0.87370 0.12803 0.32205 1.00000
Mg6 Mg 0.12630 0.87197 0.82205 1.00000
Mg7 Mg 0.87370 0.37197 0.82205 1.00000
Mg8 Mg 0.12630 0.62803 0.32205 1.00000
S1 S 0.87648 0.01137 0.87733 1.00000
S2 S 0.12352 0.98863 0.37733 1.00000
S3 S 0.87648 0.48863 0.37733 1.00000
S4 S 0.12352 0.51137 0.87733 1.00000
S5 S 0.37579 0.03488 0.13068 1.00000
S6 S 0.62421 0.96512 0.63068 1.00000
S7 S 0.37579 0.46512 0.63068 1.00000
S8 S 0.62421 0.53488 0.13068 1.00000
S9 S 0.37239 0.01765 0.87030 1.00000
S10 S 0.62761 0.98235 0.37030 1.00000
S11 S 0.37239 0.48235 0.37030 1.00000
S12 S 0.62761 0.51765 0.87030 1.00000
S13 S 0.87213 0.04103 0.13622 1.00000
S14 S 0.12787 0.95897 0.63622 1.00000
S15 S 0.87213 0.45897 0.63622 1.00000
S16 S 0.12787 0.54103 0.13622 1.00000
S17 S 0.87446 0.21451 0.50423 1.00000
S18 S 0.12554 0.78549 0.00423 1.00000
S19 S 0.87446 0.28549 0.00423 1.00000
S20 S 0.12554 0.71451 0.50423 1.00000
S21 S 0.37520 0.21457 0.51876 1.00000
S22 S 0.62480 0.78543 0.01876 1.00000
S23 S 0.37520 0.28543 0.01876 1.00000
S24 S 0.62480 0.71457 0.51876 1.00000
S25 S 0.12497 0.23008 0.77795 1.00000
S26 S 0.87503 0.76992 0.27795 1.00000
S27 S 0.12497 0.26992 0.27795 1.00000
S28 S 0.87503 0.73008 0.77795 1.00000
S29 S 0.62722 0.22832 0.77803 1.00000
S30 S 0.37278 0.77168 0.27803 1.00000
S31 S 0.62722 0.27168 0.27803 1.00000
S32 S 0.37278 0.72832 0.77803 1.00000
