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Mg4SeI12

Alexandria ALEX

Alex-ID: agm099486567 · Space group: P1 (#1)

Basic Information

Formula
Mg4SeI12
Alex-ID
agm099486567
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
881.19
ų
Cell a
6.7839
Å
Cell b
11.2461
Å
Cell c
12.2341
Å
α angle
100.15
°
β angle
74.06
°
γ angle
96.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4SeI12
Mg
4.00 · 23.5%
Se
1.00 · 5.9%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.6414
eV/atom
Corrected total energy
-39.3747
eV
Raw total energy
-39.3747
eV

Electronic Structure

Indirect band gap
0.9631
eV
Direct band gap
0.9631
eV
DOS at Fermi level
-0.1178
Total magnetisation
0.1290
μB

Additional Information

Prototype ID

AB4C12_983_spg1

Decomposition

SeI3 I MgI2

Computed at

2025-04-16 11:25:37

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: agm099486567).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm099486567
data_agm099486567
_cell_length_a     6.78394
_cell_length_b     11.24607
_cell_length_c     12.23405
_cell_angle_alpha  100.14579
_cell_angle_beta   74.05809
_cell_angle_gamma  96.65683
_cell_volume       881.18539
_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 0.25183 0.89831 0.03281 1.00000
  Mg2 Mg 0.20108 0.56347 0.81279 1.00000
  Mg3 Mg 0.28442 0.93477 0.65374 1.00000
  Mg4 Mg 0.34475 0.61187 0.51520 1.00000
  Se1 Se 0.33482 0.25086 0.25315 1.00000
  I1 I 0.60008 0.33206 0.06451 1.00000
  I2 I 0.42620 0.67533 0.95996 1.00000
  I3 I 0.10427 0.07495 0.56545 1.00000
  I4 I 0.60591 0.81536 0.49640 1.00000
  I5 I 0.51586 0.02564 0.19059 1.00000
  I6 I 0.17938 0.51135 0.33947 1.00000
  I7 I 0.37324 0.03857 0.86050 1.00000
  I8 I 0.47714 0.45143 0.61962 1.00000
  I9 I 0.99012 0.17487 0.20861 1.00000
  I10 I 0.86317 0.81006 0.12192 1.00000
  I11 I 0.92444 0.36672 0.84800 1.00000
  I12 I 0.02329 0.71438 0.70727 1.00000
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