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Mn4Be3Si3TeO12

Alexandria ALEX

Alex-ID: agm005262126 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
Mn4Be3Si3TeO12
Alex-ID
agm005262126
Elements
5
Sites
46
Space group
P-43n (#218)
Crystal system
cubic
Volume
619.39
ų
Cell a
8.5242
Å
Cell b
8.5242
Å
Cell c
8.5242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Be3Si3TeO12
Mn
8.00 · 17.4%
Be
6.00 · 13.0%
Si
6.00 · 13.0%
Te
2.00 · 4.3%
O
24.00 · 52.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7032
eV/atom
Corrected total energy
-377.8790
eV
Raw total energy
-347.5772
eV

Electronic Structure

Indirect band gap
2.9281
eV
Direct band gap
2.9281
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

AB3C3D4E12_0_spg218

Decomposition

Mn4Be3Si3TeO12

Computed at

2022-12-14 16:42:50.570827

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: agm005262126).

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 agm005262126
data_agm005262126
_cell_length_a     8.52423
_cell_length_b     8.52423
_cell_length_c     8.52423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       619.39162
_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
  Mn1 Mn 0.68798 0.68798 0.68798 1.00000
  Mn2 Mn 0.18798 0.18798 0.18798 1.00000
  Mn3 Mn 0.81202 0.81202 0.18798 1.00000
  Mn4 Mn 0.31202 0.31202 0.68798 1.00000
  Mn5 Mn 0.68798 0.31202 0.31202 1.00000
  Mn6 Mn 0.81202 0.18798 0.81202 1.00000
  Mn7 Mn 0.18798 0.81202 0.81202 1.00000
  Mn8 Mn 0.31202 0.68798 0.31202 1.00000
  Be1 Be 0.25000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.75000 1.00000
  Be3 Be 0.50000 0.00000 0.25000 1.00000
  Be4 Be 0.00000 0.25000 0.50000 1.00000
  Be5 Be 0.00000 0.75000 0.50000 1.00000
  Be6 Be 0.75000 0.50000 0.00000 1.00000
  Si1 Si 0.75000 0.00000 0.50000 1.00000
  Si2 Si 0.25000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.75000 1.00000
  Si4 Si 0.00000 0.50000 0.25000 1.00000
  Si5 Si 0.50000 0.25000 0.00000 1.00000
  Si6 Si 0.50000 0.75000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  O1 O 0.64463 0.92730 0.64460 1.00000
  O2 O 0.64463 0.07270 0.35540 1.00000
  O3 O 0.92730 0.64460 0.64463 1.00000
  O4 O 0.07270 0.64460 0.35537 1.00000
  O5 O 0.64460 0.64463 0.92730 1.00000
  O6 O 0.35540 0.35537 0.92730 1.00000
  O7 O 0.85537 0.85540 0.42730 1.00000
  O8 O 0.85537 0.14460 0.57270 1.00000
  O9 O 0.14463 0.85540 0.57270 1.00000
  O10 O 0.14460 0.57270 0.85537 1.00000
  O11 O 0.57270 0.14463 0.85540 1.00000
  O12 O 0.57270 0.85537 0.14460 1.00000
  O13 O 0.85540 0.42730 0.85537 1.00000
  O14 O 0.42730 0.85537 0.85540 1.00000
  O15 O 0.14463 0.14460 0.42730 1.00000
  O16 O 0.35537 0.92730 0.35540 1.00000
  O17 O 0.35537 0.07270 0.64460 1.00000
  O18 O 0.07270 0.35540 0.64463 1.00000
  O19 O 0.92730 0.35540 0.35537 1.00000
  O20 O 0.64460 0.35537 0.07270 1.00000
  O21 O 0.35540 0.64463 0.07270 1.00000
  O22 O 0.42730 0.14463 0.14460 1.00000
  O23 O 0.14460 0.42730 0.14463 1.00000
  O24 O 0.85540 0.57270 0.14463 1.00000
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