Lu2MgSe4
Alexandria ALEXAlex-ID: agm006228201 · Space group: Pca2_1 (#29)
Basic Information
Formula
Lu2MgSe4
Alex-ID
agm006228201
Elements
3
Sites
56
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,349.54
ų
Cell a
7.7597
Å
Cell b
13.0890
Å
Cell c
13.2872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Lu2MgSe4
Lu
16.00 · 28.6%
Mg
8.00 · 14.3%
Se
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0464
eV/atom
Formation energy
-1.6385
eV/atom
Corrected total energy
-288.5478
eV
Raw total energy
-288.5477
eV
Electronic Structure
Indirect band gap
1.5923
eV
Direct band gap
1.6291
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_66_spg29
Decomposition
Lu2MgSe4
Computed at
2024-11-01 23:29:21
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: agm006228201).
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 agm006228201
data_agm006228201
_cell_length_a 7.75973
_cell_length_b 13.08897
_cell_length_c 13.28721
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1349.54034
_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
Lu1 Lu 0.87767 0.10618 0.68656 1.00000
Lu2 Lu 0.12233 0.89382 0.18656 1.00000
Lu3 Lu 0.87767 0.39382 0.18656 1.00000
Lu4 Lu 0.12233 0.60618 0.68656 1.00000
Lu5 Lu 0.37756 0.13089 0.32643 1.00000
Lu6 Lu 0.62244 0.86911 0.82643 1.00000
Lu7 Lu 0.37756 0.36911 0.82643 1.00000
Lu8 Lu 0.62244 0.63089 0.32643 1.00000
Lu9 Lu 0.62431 0.13144 0.98783 1.00000
Lu10 Lu 0.37569 0.86856 0.48783 1.00000
Lu11 Lu 0.62431 0.36856 0.48783 1.00000
Lu12 Lu 0.37569 0.63144 0.98783 1.00000
Lu13 Lu 0.12489 0.13204 0.98804 1.00000
Lu14 Lu 0.87511 0.86796 0.48804 1.00000
Lu15 Lu 0.12489 0.36796 0.48804 1.00000
Lu16 Lu 0.87511 0.63204 0.98804 1.00000
Mg1 Mg 0.37172 0.10611 0.68784 1.00000
Mg2 Mg 0.62828 0.89389 0.18784 1.00000
Mg3 Mg 0.37172 0.39389 0.18784 1.00000
Mg4 Mg 0.62828 0.60611 0.68784 1.00000
Mg5 Mg 0.87144 0.12971 0.32236 1.00000
Mg6 Mg 0.12856 0.87029 0.82236 1.00000
Mg7 Mg 0.87144 0.37029 0.82236 1.00000
Mg8 Mg 0.12856 0.62971 0.32236 1.00000
Se1 Se 0.87565 0.01103 0.87700 1.00000
Se2 Se 0.12435 0.98897 0.37700 1.00000
Se3 Se 0.87565 0.48897 0.37700 1.00000
Se4 Se 0.12435 0.51103 0.87700 1.00000
Se5 Se 0.37464 0.03767 0.13109 1.00000
Se6 Se 0.62536 0.96233 0.63109 1.00000
Se7 Se 0.37464 0.46233 0.63109 1.00000
Se8 Se 0.62536 0.53767 0.13109 1.00000
Se9 Se 0.37380 0.01631 0.87056 1.00000
Se10 Se 0.62620 0.98369 0.37056 1.00000
Se11 Se 0.37380 0.48369 0.37056 1.00000
Se12 Se 0.62620 0.51631 0.87056 1.00000
Se13 Se 0.87357 0.04149 0.13522 1.00000
Se14 Se 0.12643 0.95851 0.63522 1.00000
Se15 Se 0.87357 0.45851 0.63522 1.00000
Se16 Se 0.12643 0.54149 0.13522 1.00000
Se17 Se 0.87425 0.21506 0.50753 1.00000
Se18 Se 0.12575 0.78494 0.00753 1.00000
Se19 Se 0.87425 0.28494 0.00753 1.00000
Se20 Se 0.12575 0.71506 0.50753 1.00000
Se21 Se 0.37507 0.21539 0.51704 1.00000
Se22 Se 0.62493 0.78461 0.01704 1.00000
Se23 Se 0.37507 0.28461 0.01704 1.00000
Se24 Se 0.62493 0.71539 0.51704 1.00000
Se25 Se 0.12371 0.22817 0.78010 1.00000
Se26 Se 0.87629 0.77183 0.28010 1.00000
Se27 Se 0.12371 0.27183 0.28010 1.00000
Se28 Se 0.87629 0.72817 0.78010 1.00000
Se29 Se 0.62579 0.22674 0.77939 1.00000
Se30 Se 0.37421 0.77326 0.27939 1.00000
Se31 Se 0.62579 0.27326 0.27939 1.00000
Se32 Se 0.37421 0.72674 0.77939 1.00000
