Navigation

HEAS Data Platform · Materials Science Database

MgTaBiO5

Alexandria ALEX

Alex-ID: agm003240643 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MgTaBiO5
Alex-ID
agm003240643
Elements
4
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
500.72
ų
Cell a
5.4348
Å
Cell b
8.1158
Å
Cell c
11.8160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTaBiO5
Mg
4.00 · 12.5%
Ta
4.00 · 12.5%
Bi
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-2.7492
eV/atom
Corrected total energy
-256.4525
eV
Raw total energy
-242.4067
eV

Electronic Structure

Indirect band gap
3.5788
eV
Direct band gap
3.6514
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_6_spg14

Decomposition

Ta2Bi4O11 Mg4Ta2O9

Computed at

2021-12-16 17:05:32.506368

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: agm003240643).

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 agm003240643
data_agm003240643
_cell_length_a     5.43484
_cell_length_b     8.11576
_cell_length_c     11.81601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.10889
_cell_volume       500.71513
_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 0.62017 0.16763 0.91954 1.00000
  Mg2 Mg 0.37983 0.83237 0.08046 1.00000
  Mg3 Mg 0.87983 0.33237 0.41954 1.00000
  Mg4 Mg 0.12017 0.66763 0.58046 1.00000
  Ta1 Ta 0.79012 0.96350 0.63766 1.00000
  Ta2 Ta 0.20988 0.03650 0.36234 1.00000
  Ta3 Ta 0.70988 0.53650 0.13766 1.00000
  Ta4 Ta 0.29012 0.46350 0.86234 1.00000
  Bi1 Bi 0.10707 0.16321 0.09565 1.00000
  Bi2 Bi 0.89293 0.83679 0.90435 1.00000
  Bi3 Bi 0.60707 0.66321 0.40435 1.00000
  Bi4 Bi 0.39293 0.33679 0.59565 1.00000
  O1 O 0.53209 0.33588 0.05831 1.00000
  O2 O 0.01008 0.31850 0.94273 1.00000
  O3 O 0.49177 0.66267 0.18100 1.00000
  O4 O 0.75867 0.51283 0.52469 1.00000
  O5 O 0.80355 0.47928 0.28160 1.00000
  O6 O 0.30355 0.97928 0.21840 1.00000
  O7 O 0.51008 0.81850 0.55727 1.00000
  O8 O 0.48992 0.18150 0.44273 1.00000
  O9 O 0.24133 0.48717 0.47531 1.00000
  O10 O 0.96791 0.16412 0.55831 1.00000
  O11 O 0.19645 0.52072 0.71840 1.00000
  O12 O 0.46791 0.66412 0.94169 1.00000
  O13 O 0.03209 0.83588 0.44169 1.00000
  O14 O 0.69645 0.02072 0.78160 1.00000
  O15 O 0.74133 0.98717 0.02469 1.00000
  O16 O 0.25867 0.01283 0.97531 1.00000
  O17 O 0.50823 0.33733 0.81900 1.00000
  O18 O 0.98992 0.68150 0.05727 1.00000
  O19 O 0.00823 0.83733 0.68100 1.00000
  O20 O 0.99177 0.16267 0.31900 1.00000
Get direct link