Sm12Mg3(AlSe7)4

Alexandria ALEX

Alex-ID: agm016945101 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sm12Mg3(AlSe7)4

Alex-ID

agm016945101

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,181.74

Å³

Cell a

10.3492

Cell b

12.1518

Cell c

12.1580

α angle

63.18

β angle

64.78

γ angle

64.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm12Mg3(AlSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0326

eV/atom

Formation energy

-1.5275

eV/atom

Corrected total energy

-245.9766

Raw total energy

-245.9766

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0079

DOS at Fermi level

19.4594

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Sm2Se3 Sm10Se19 Mg(AlSe2)2 MgSe

Computed at

2024-12-28 05:25:50

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: agm016945101).

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 agm016945101
data_agm016945101
_cell_length_a     10.34922
_cell_length_b     12.15176
_cell_length_c     12.15805
_cell_angle_alpha  63.17971
_cell_angle_beta   64.78369
_cell_angle_gamma  64.80311
_cell_volume       1181.74088
_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
  Sm1 Sm 0.62299 0.93475 0.21726 1.00000
  Sm2 Sm 0.63005 0.43754 0.70899 1.00000
  Sm3 Sm 0.22571 0.17963 0.44932 1.00000
  Sm4 Sm 0.22298 0.66972 0.95403 1.00000
  Sm5 Sm 0.15071 0.97219 0.25176 1.00000
  Sm6 Sm 0.14787 0.47494 0.74943 1.00000
  Sm7 Sm 0.37515 0.04017 0.80868 1.00000
  Sm8 Sm 0.36742 0.53285 0.32123 1.00000
  Sm9 Sm 0.77981 0.78677 0.58077 1.00000
  Sm10 Sm 0.77492 0.30604 0.06834 1.00000
  Sm11 Sm 0.85252 0.00304 0.76967 1.00000
  Sm12 Sm 0.85085 0.49586 0.28556 1.00000
  Mg1 Mg 0.99893 0.75260 0.24814 1.00000
  Mg2 Mg 0.00090 0.27276 0.72656 1.00000
  Mg3 Mg 0.99952 0.01429 0.98534 1.00000
  Al1 Al 0.66630 0.65481 0.01642 1.00000
  Al2 Al 0.66711 0.15173 0.51065 1.00000
  Al3 Al 0.33354 0.23650 0.09607 1.00000
  Al4 Al 0.33329 0.73723 0.59687 1.00000
  Se1 Se 0.66710 0.33989 0.32494 1.00000
  Se2 Se 0.66653 0.84092 0.82727 1.00000
  Se3 Se 0.33651 0.42139 0.90675 1.00000
  Se4 Se 0.32990 0.92645 0.41224 1.00000
  Se5 Se 0.91035 0.50593 0.01961 1.00000
  Se6 Se 0.90972 0.00064 0.51288 1.00000
  Se7 Se 0.56831 0.69758 0.21539 1.00000
  Se8 Se 0.57293 0.20026 0.70712 1.00000
  Se9 Se 0.51508 0.53354 0.04416 1.00000
  Se10 Se 0.52345 0.02426 0.53997 1.00000
  Se11 Se 0.09034 0.23471 0.24646 1.00000
  Se12 Se 0.08913 0.73544 0.74617 1.00000
  Se13 Se 0.42912 0.03859 0.05063 1.00000
  Se14 Se 0.42860 0.53994 0.55039 1.00000
  Se15 Se 0.48268 0.21001 0.21798 1.00000
  Se16 Se 0.48045 0.70748 0.72204 1.00000
  Se17 Se 0.84856 0.50955 0.74686 1.00000
  Se18 Se 0.85590 0.01918 0.22623 1.00000
  Se19 Se 0.89668 0.82288 0.03376 1.00000
  Se20 Se 0.89779 0.30825 0.53977 1.00000
  Se21 Se 0.24550 0.84342 0.05372 1.00000
  Se22 Se 0.25504 0.33274 0.56406 1.00000
  Se23 Se 0.14666 0.51758 0.23126 1.00000
  Se24 Se 0.14601 0.02060 0.73219 1.00000
  Se25 Se 0.10236 0.21613 0.92878 1.00000
  Se26 Se 0.10382 0.71782 0.42977 1.00000
  Se27 Se 0.75350 0.19474 0.90538 1.00000
  Se28 Se 0.74743 0.69595 0.40985 1.00000

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