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Mg2TaMoO6

Alexandria ALEX

Alex-ID: agm005236646 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Mg2TaMoO6
Alex-ID
agm005236646
Elements
4
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.48
ų
Cell a
7.7493
Å
Cell b
5.3615
Å
Cell c
5.4527
Å
α angle
88.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TaMoO6
Mg
4.00 · 20.0%
Ta
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-2.8548
eV/atom
Corrected total energy
-168.3397
eV
Raw total energy
-152.8502
eV

Electronic Structure

Indirect band gap
1.8771
eV
Direct band gap
1.9097
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_336_spg11

Decomposition

Mg4Ta2O9 Mo MoO2

Computed at

2023-05-08 11:12:56.439765

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: agm005236646).

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 agm005236646
data_agm005236646
_cell_length_a     7.74926
_cell_length_b     5.36145
_cell_length_c     5.45271
_cell_angle_alpha  88.65371
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.48280
_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 0.25000 0.98822 0.96770 1.00000
  Mg2 Mg 0.25000 0.50470 0.45556 1.00000
  Mg3 Mg 0.75000 0.49530 0.54444 1.00000
  Mg4 Mg 0.75000 0.01178 0.03230 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  O1 O 0.56782 0.84587 0.81632 1.00000
  O2 O 0.43274 0.31366 0.66256 1.00000
  O3 O 0.43218 0.15413 0.18368 1.00000
  O4 O 0.93274 0.68634 0.33744 1.00000
  O5 O 0.75000 0.12664 0.42529 1.00000
  O6 O 0.56726 0.68634 0.33744 1.00000
  O7 O 0.06726 0.31366 0.66256 1.00000
  O8 O 0.93218 0.84587 0.81632 1.00000
  O9 O 0.25000 0.63372 0.09641 1.00000
  O10 O 0.06782 0.15413 0.18368 1.00000
  O11 O 0.75000 0.36628 0.90359 1.00000
  O12 O 0.25000 0.87336 0.57471 1.00000
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