Navigation

HEAS Data Platform · Materials Science Database

Ta6Mn2Zn3O20

Alexandria ALEX

Alex-ID: agm005249736 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ta6Mn2Zn3O20
Alex-ID
agm005249736
Elements
4
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
384.38
ų
Cell a
7.2406
Å
Cell b
7.2995
Å
Cell c
7.7354
Å
α angle
75.62
°
β angle
76.08
°
γ angle
86.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Mn2Zn3O20
Ta
6.00 · 19.4%
Mn
2.00 · 6.5%
Zn
3.00 · 9.7%
O
20.00 · 64.5%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.8559
eV/atom
Corrected total energy
-280.9875
eV
Raw total energy
-263.5800
eV

Electronic Structure

Indirect band gap
2.1680
eV
Direct band gap
2.2010
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C6D20_0_spg1

Decomposition

Ta2Zn3O8 Ta2MnO6

Computed at

2023-05-15 11:14:10.496265

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: agm005249736).

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 agm005249736
data_agm005249736
_cell_length_a     7.24061
_cell_length_b     7.29948
_cell_length_c     7.73540
_cell_angle_alpha  75.62272
_cell_angle_beta   76.07632
_cell_angle_gamma  86.10250
_cell_volume       384.38168
_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
  Ta1 Ta 0.66191 0.14382 0.38049 1.00000
  Ta2 Ta 0.16751 0.63121 0.38541 1.00000
  Ta3 Ta 0.84293 0.33505 0.62498 1.00000
  Ta4 Ta 0.36175 0.83054 0.61538 1.00000
  Ta5 Ta 0.50429 0.49949 0.00024 1.00000
  Ta6 Ta 0.02620 0.97902 0.99744 1.00000
  Mn1 Mn 0.18787 0.18592 0.23952 1.00000
  Mn2 Mn 0.71106 0.66224 0.24097 1.00000
  Zn1 Zn 0.83938 0.77255 0.74493 1.00000
  Zn2 Zn 0.30055 0.31639 0.76822 1.00000
  Zn3 Zn 0.59277 0.01390 0.99286 1.00000
  O1 O 0.24919 0.97479 0.79674 1.00000
  O2 O 0.74309 0.49383 0.79928 1.00000
  O3 O 0.64289 0.38322 0.20155 1.00000
  O4 O 0.14191 0.87168 0.20437 1.00000
  O5 O 0.89155 0.57727 0.41909 1.00000
  O6 O 0.39170 0.07411 0.41221 1.00000
  O7 O 0.58806 0.28844 0.59077 1.00000
  O8 O 0.10189 0.78449 0.58237 1.00000
  O9 O 0.54860 0.75210 0.00920 1.00000
  O10 O 0.07802 0.23384 0.99560 1.00000
  O11 O 0.91943 0.74901 0.98292 1.00000
  O12 O 0.44417 0.23706 0.99592 1.00000
  O13 O 0.63413 0.89325 0.59132 1.00000
  O14 O 0.12556 0.39005 0.59051 1.00000
  O15 O 0.91340 0.18958 0.41918 1.00000
  O16 O 0.42345 0.68360 0.41365 1.00000
  O17 O 0.26592 0.48494 0.20159 1.00000
  O18 O 0.75643 0.99549 0.19463 1.00000
  O19 O 0.84894 0.10127 0.81112 1.00000
  O20 O 0.36779 0.58867 0.79754 1.00000
Get direct link