Mg5(AlSe4)2

Alexandria ALEX

Alex-ID: agm006232004 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mg5(AlSe4)2

Alex-ID

agm006232004

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,720.11

Å³

Cell a

10.0441

Cell b

10.2533

Cell c

16.9336

α angle

80.93

β angle

88.58

γ angle

87.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg5(AlSe4)2

20.00 · 33.3%

8.00 · 13.3%

32.00 · 53.3%

Energy & Stability

Energy above hull

0.2503

eV/atom

Formation energy

-0.8819

eV/atom

Corrected total energy

-226.4712

Raw total energy

-226.4712

Electronic Structure

Indirect band gap

1.0416

Direct band gap

1.0461

DOS at Fermi level

-0.0679

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C8_46_spg1

Decomposition

Mg(AlSe2)2 MgSe

Computed at

2024-11-02 03:54:42

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: agm006232004).

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 agm006232004
data_agm006232004
_cell_length_a     10.04415
_cell_length_b     10.25326
_cell_length_c     16.93365
_cell_angle_alpha  80.92628
_cell_angle_beta   88.58491
_cell_angle_gamma  87.44752
_cell_volume       1720.10843
_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
  Mg1 Mg 0.98798 0.98298 0.98231 1.00000
  Mg2 Mg 0.20105 0.01847 0.12812 1.00000
  Mg3 Mg 0.08353 0.02501 0.71610 1.00000
  Mg4 Mg 0.42983 0.92146 0.28636 1.00000
  Mg5 Mg 0.42173 0.93423 0.85878 1.00000
  Mg6 Mg 0.59930 0.01404 0.02470 1.00000
  Mg7 Mg 0.68767 0.89518 0.49307 1.00000
  Mg8 Mg 0.48201 0.29868 0.16574 1.00000
  Mg9 Mg 0.42632 0.20293 0.60638 1.00000
  Mg10 Mg 0.42002 0.50348 0.33990 1.00000
  Mg11 Mg 0.44553 0.51675 0.73356 1.00000
  Mg12 Mg 0.49377 0.59025 0.52261 1.00000
  Mg13 Mg 0.58181 0.53697 0.93915 1.00000
  Mg14 Mg 0.88947 0.58629 0.44653 1.00000
  Mg15 Mg 0.87267 0.85923 0.27273 1.00000
  Mg16 Mg 0.15649 0.43320 0.97827 1.00000
  Mg17 Mg 0.80883 0.56654 0.27104 1.00000
  Mg18 Mg 0.90226 0.43461 0.75949 1.00000
  Mg19 Mg 0.15398 0.69125 0.23255 1.00000
  Mg20 Mg 0.99669 0.74732 0.60632 1.00000
  Al1 Al 0.16352 0.77532 0.40551 1.00000
  Al2 Al 0.20033 0.69461 0.82812 1.00000
  Al3 Al 0.24493 0.83660 0.59891 1.00000
  Al4 Al 0.35864 0.68275 0.08719 1.00000
  Al5 Al 0.61483 0.19639 0.85082 1.00000
  Al6 Al 0.66409 0.19332 0.37573 1.00000
  Al7 Al 0.77601 0.09631 0.66141 1.00000
  Al8 Al 0.84447 0.20487 0.09770 1.00000
  Se1 Se 0.87858 0.28311 0.33553 1.00000
  Se2 Se 0.56181 0.10035 0.73223 1.00000
  Se3 Se 0.81997 0.97189 0.12184 1.00000
  Se4 Se 0.87801 0.88567 0.70303 1.00000
  Se5 Se 0.64717 0.53008 0.40873 1.00000
  Se6 Se 0.66281 0.42919 0.81286 1.00000
  Se7 Se 0.94433 0.83072 0.45348 1.00000
  Se8 Se 0.00034 0.57098 0.85880 1.00000
  Se9 Se 0.52745 0.76385 0.98893 1.00000
  Se10 Se 0.65323 0.70034 0.60967 1.00000
  Se11 Se 0.78124 0.34107 0.20133 1.00000
  Se12 Se 0.84001 0.54088 0.60638 1.00000
  Se13 Se 0.66374 0.96681 0.34096 1.00000
  Se14 Se 0.77443 0.02980 0.90300 1.00000
  Se15 Se 0.65433 0.33351 0.04111 1.00000
  Se16 Se 0.65297 0.13416 0.52698 1.00000
  Se17 Se 0.36991 0.81972 0.46084 1.00000
  Se18 Se 0.14153 0.79931 0.07980 1.00000
  Se19 Se 0.27623 0.46394 0.11447 1.00000
  Se20 Se 0.34479 0.43929 0.61392 1.00000
  Se21 Se 0.13622 0.93388 0.28208 1.00000
  Se22 Se 0.15971 0.91614 0.86197 1.00000
  Se23 Se 0.44677 0.26254 0.32505 1.00000
  Se24 Se 0.41733 0.14599 0.92606 1.00000
  Se25 Se 0.06179 0.20489 0.03416 1.00000
  Se26 Se 0.94614 0.24530 0.67999 1.00000
  Se27 Se 0.44058 0.06005 0.14691 1.00000
  Se28 Se 0.22453 0.07268 0.58571 1.00000
  Se29 Se 0.15603 0.55047 0.38088 1.00000
  Se30 Se 0.34667 0.51058 0.88578 1.00000
  Se31 Se 0.43576 0.69639 0.22324 1.00000
  Se32 Se 0.37582 0.76836 0.72666 1.00000

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