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SrMg2Te

Alexandria ALEX

Alex-ID: agm002853333 · Space group: I-42d (#122)

Basic Information

Formula
SrMg2Te
Alex-ID
agm002853333
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
267.02
ų
Cell a
9.1506
Å
Cell b
9.1506
Å
Cell c
7.2136
Å
α angle
50.63
°
β angle
50.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2Te
Sr
2.00 · 25.0%
Mg
4.00 · 50.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4324
eV/atom
Formation energy
-0.4394
eV/atom
Corrected total energy
-19.5559
eV
Raw total energy
-19.5559
eV

Electronic Structure

Indirect band gap
0.0151
eV
Direct band gap
0.2377
eV
DOS at Fermi level
0.0170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg SrTe

Computed at

2017-01-03 23:32:18

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: agm002853333).

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 agm002853333
data_agm002853333
_cell_length_a     9.15064
_cell_length_b     9.15064
_cell_length_c     7.21359
_cell_angle_alpha  50.63463
_cell_angle_beta   50.63463
_cell_angle_gamma  90.00000
_cell_volume       267.01678
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.67611 0.12500 0.25000 1.00000
  Mg2 Mg 0.07389 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.32389 0.75000 1.00000
  Mg4 Mg 0.87500 0.92611 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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