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Mg2Ta2WO8

Alexandria ALEX

Alex-ID: agm005274690 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg2Ta2WO8
Alex-ID
agm005274690
Elements
4
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
310.10
ų
Cell a
5.2930
Å
Cell b
5.9962
Å
Cell c
10.1505
Å
α angle
105.55
°
β angle
91.65
°
γ angle
91.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ta2WO8
Mg
4.00 · 15.4%
Ta
4.00 · 15.4%
W
2.00 · 7.7%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-2.8324
eV/atom
Corrected total energy
-232.6687
eV
Raw total energy
-212.7300
eV

Electronic Structure

Indirect band gap
0.6602
eV
Direct band gap
0.6921
eV
DOS at Fermi level
-0.3625
Total magnetisation
5.9513
μB

Additional Information

Prototype ID

AB2C2D8_150_spg2

Decomposition

MgTa2O6 Mg4Ta2O9 W WO2

Computed at

2023-05-10 19:55:17.913742

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: agm005274690).

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 agm005274690
data_agm005274690
_cell_length_a     5.29298
_cell_length_b     5.99617
_cell_length_c     10.15048
_cell_angle_alpha  105.55074
_cell_angle_beta   91.65178
_cell_angle_gamma  91.17950
_cell_volume       310.09573
_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 0.22802 0.87061 0.44518 1.00000
  Mg2 Mg 0.24378 0.42741 0.54772 1.00000
  Mg3 Mg 0.74502 0.13763 0.53739 1.00000
  Mg4 Mg 0.71445 0.58027 0.43756 1.00000
  Ta1 Ta 0.25745 0.03888 0.76082 1.00000
  Ta2 Ta 0.21309 0.25278 0.24719 1.00000
  Ta3 Ta 0.77220 0.98984 0.23409 1.00000
  Ta4 Ta 0.75742 0.72123 0.76186 1.00000
  W1 W 0.27065 0.64278 0.00239 1.00000
  W2 W 0.75934 0.34500 0.00629 1.00000
  O1 O 0.93407 0.03764 0.86047 1.00000
  O2 O 0.56859 0.17951 0.14470 1.00000
  O3 O 0.10056 0.92211 0.13509 1.00000
  O4 O 0.43629 0.81617 0.85779 1.00000
  O5 O 0.41283 0.30970 0.87964 1.00000
  O6 O 0.11223 0.42714 0.12010 1.00000
  O7 O 0.62228 0.67797 0.11456 1.00000
  O8 O 0.91049 0.55767 0.87799 1.00000
  O9 O 0.55293 0.93124 0.63884 1.00000
  O10 O 0.93088 0.30229 0.39218 1.00000
  O11 O 0.61565 0.46357 0.61863 1.00000
  O12 O 0.86209 0.85130 0.38914 1.00000
  O13 O 0.35292 0.55510 0.39088 1.00000
  O14 O 0.11827 0.16371 0.61890 1.00000
  O15 O 0.05591 0.72188 0.64296 1.00000
  O16 O 0.42886 0.09641 0.37489 1.00000
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