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La2MgFe2(TeO6)2

Alexandria ALEX

Alex-ID: agm005245752 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
La2MgFe2(TeO6)2
Alex-ID
agm005245752
Elements
5
Sites
19
Space group
P312 (#149)
Crystal system
trigonal
Volume
273.00
ų
Cell a
5.3612
Å
Cell b
5.3612
Å
Cell c
10.9675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgFe2(TeO6)2
La
2.00 · 10.5%
Mg
1.00 · 5.3%
Fe
2.00 · 10.5%
Te
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-2.3811
eV/atom
Corrected total energy
-139.3967
eV
Raw total energy
-125.5032
eV

Electronic Structure

Indirect band gap
0.2021
eV
Direct band gap
0.4120
eV
DOS at Fermi level
1.5932
Total magnetisation
7.9854
μB

Additional Information

Prototype ID

AB2C2D2E12_16_spg149

Decomposition

LaFeTeO6 LaFeO3 Mg6Te5O16 Mg2Te3O8

Computed at

2023-05-07 23:04:06.400055

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: agm005245752).

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 agm005245752
data_agm005245752
_cell_length_a     5.36116
_cell_length_b     5.36116
_cell_length_c     10.96750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.99557
_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
  La1 La 0.66667 0.33333 0.78456 1.00000
  La2 La 0.66667 0.33333 0.21544 1.00000
  Mg1 Mg 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.33333 0.66667 0.50000 1.00000
  O1 O 0.01840 0.71187 0.89762 1.00000
  O2 O 0.28813 0.30653 0.89762 1.00000
  O3 O 0.69347 0.98160 0.89762 1.00000
  O4 O 0.33342 0.33562 0.40224 1.00000
  O5 O 0.66438 0.99780 0.40224 1.00000
  O6 O 0.00220 0.66658 0.40224 1.00000
  O7 O 0.33342 0.99780 0.59776 1.00000
  O8 O 0.00220 0.33562 0.59776 1.00000
  O9 O 0.66438 0.66658 0.59776 1.00000
  O10 O 0.01840 0.30653 0.10238 1.00000
  O11 O 0.69347 0.71187 0.10238 1.00000
  O12 O 0.28813 0.98160 0.10238 1.00000
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