Navigation

HEAS Data Platform · Materials Science Database

MgTa4(AsO5)4

Alexandria ALEX

Alex-ID: agm005258719 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
MgTa4(AsO5)4
Alex-ID
agm005258719
Elements
4
Sites
29
Space group
Pm (#6)
Crystal system
monoclinic
Volume
476.03
ų
Cell a
5.5223
Å
Cell b
12.3334
Å
Cell c
7.0181
Å
α angle
84.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa4(AsO5)4
Mg
1.00 · 3.4%
Ta
4.00 · 13.8%
As
4.00 · 13.8%
O
20.00 · 69.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-2.5141
eV/atom
Corrected total energy
-239.6750
eV
Raw total energy
-225.6292
eV

Electronic Structure

Indirect band gap
2.8736
eV
Direct band gap
2.8741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D20_8_spg6

Decomposition

Ta9AsO25 Mg3(AsO4)2 TaAsO5 As2O3

Computed at

2024-10-07 01:38:25

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: agm005258719).

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 agm005258719
data_agm005258719
_cell_length_a     5.52233
_cell_length_b     12.33342
_cell_length_c     7.01812
_cell_angle_alpha  84.79241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.02564
_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 0.67360 0.89189 1.00000
  Ta1 Ta 0.75000 0.96033 0.86648 1.00000
  Ta2 Ta 0.25000 0.05359 0.19501 1.00000
  Ta3 Ta 0.25000 0.52528 0.26561 1.00000
  Ta4 Ta 0.75000 0.43599 0.62740 1.00000
  As1 As 0.75000 0.15697 0.47748 1.00000
  As2 As 0.25000 0.86379 0.57946 1.00000
  As3 As 0.25000 0.32259 0.91761 1.00000
  As4 As 0.75000 0.71097 0.18825 1.00000
  O1 O 0.75000 0.80641 0.98585 1.00000
  O2 O 0.25000 0.20051 0.04382 1.00000
  O3 O 0.25000 0.72556 0.62529 1.00000
  O4 O 0.75000 0.29368 0.44962 1.00000
  O5 O 0.50196 0.91394 0.67839 1.00000
  O6 O 0.49872 0.10601 0.37159 1.00000
  O7 O 0.47797 0.63571 0.11211 1.00000
  O8 O 0.00128 0.10601 0.37159 1.00000
  O9 O 0.49943 0.34199 0.78165 1.00000
  O10 O 0.99804 0.91394 0.67839 1.00000
  O11 O 0.00057 0.34199 0.78165 1.00000
  O12 O 0.02203 0.63571 0.11211 1.00000
  O13 O 0.75000 0.54704 0.77030 1.00000
  O14 O 0.25000 0.41823 0.08906 1.00000
  O15 O 0.25000 0.90174 0.33795 1.00000
  O16 O 0.75000 0.10671 0.71455 1.00000
  O17 O 0.00066 0.00407 0.03219 1.00000
  O18 O 0.00102 0.49400 0.43949 1.00000
  O19 O 0.49934 0.00407 0.03219 1.00000
  O20 O 0.49898 0.49400 0.43949 1.00000
Get direct link