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MgTa2Te4Br10O

Alexandria ALEX

Alex-ID: agm005264501 · Space group: P1 (#1)

Basic Information

Formula
MgTa2Te4Br10O
Alex-ID
agm005264501
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
681.18
ų
Cell a
7.4089
Å
Cell b
8.2301
Å
Cell c
11.6885
Å
α angle
87.35
°
β angle
93.75
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa2Te4Br10O
Mg
1.00 · 5.6%
Ta
2.00 · 11.1%
Te
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.8887
eV/atom
Corrected total energy
-75.5506
eV
Raw total energy
-74.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.0983
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

ABC2D4E10_43_spg1

Decomposition

TaBr3O TaBr5 MgBr2 Te

Computed at

2023-05-08 09:43:14.607038

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: agm005264501).

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 agm005264501
data_agm005264501
_cell_length_a     7.40893
_cell_length_b     8.23006
_cell_length_c     11.68853
_cell_angle_alpha  87.35025
_cell_angle_beta   93.74683
_cell_angle_gamma  106.62522
_cell_volume       681.18255
_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 0.88000 0.26885 0.73421 1.00000
  Ta1 Ta 0.52125 0.42451 0.64313 1.00000
  Ta2 Ta 0.47834 0.59588 0.33412 1.00000
  Te1 Te 0.08097 0.81538 0.93852 1.00000
  Te2 Te 0.96717 0.21082 0.06601 1.00000
  Te3 Te 0.79842 0.97586 0.89268 1.00000
  Te4 Te 0.20579 0.01342 0.13104 1.00000
  Br1 Br 0.60302 0.30413 0.86125 1.00000
  Br2 Br 0.43165 0.65191 0.73837 1.00000
  Br3 Br 0.88553 0.58024 0.66206 1.00000
  Br4 Br 0.18197 0.21778 0.65242 1.00000
  Br5 Br 0.25770 0.74556 0.40317 1.00000
  Br6 Br 0.61803 0.15925 0.57574 1.00000
  Br7 Br 0.75922 0.83698 0.37493 1.00000
  Br8 Br 0.18052 0.32859 0.30834 1.00000
  Br9 Br 0.66875 0.41601 0.26746 1.00000
  Br10 Br 0.42550 0.69691 0.12790 1.00000
  O1 O 0.49782 0.50076 0.49492 1.00000
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