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HEAS Data Platform · Materials Science Database

Ba9Ce3Mg5Ta7O36

Alexandria ALEX

Alex-ID: agm010659989 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba9Ce3Mg5Ta7O36
Alex-ID
agm010659989
Elements
5
Sites
60
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
835.07
ų
Cell a
5.7901
Å
Cell b
8.2739
Å
Cell c
17.4312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9Ce3Mg5Ta7O36
Ba
9.00 · 15.0%
Ce
3.00 · 5.0%
Mg
5.00 · 8.3%
Ta
7.00 · 11.7%
O
36.00 · 60.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-3.3978
eV/atom
Corrected total energy
-508.4139
eV
Raw total energy
-483.1314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
21.4357
Total magnetisation
-1.0380
μB

Additional Information

Prototype ID

A3B5C7D9E36_0_spg25

Decomposition

Ce8Mg3Ta5O28 Ba3MgTa2O9 Ce6TaO12 MgO Ta

Computed at

2024-08-24 23:55:41.756494

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: agm010659989).

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 agm010659989
data_agm010659989
_cell_length_a     5.79006
_cell_length_b     8.27391
_cell_length_c     17.43122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       835.06673
_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
  Ba1 Ba 0.00000 0.74052 0.50000 1.00000
  Ba2 Ba 0.50000 0.25789 0.32827 1.00000
  Ba3 Ba 0.50000 0.74359 0.32903 1.00000
  Ba4 Ba 0.00000 0.24542 0.16192 1.00000
  Ba5 Ba 0.50000 0.74719 0.00000 1.00000
  Ba6 Ba 0.50000 0.25789 0.67173 1.00000
  Ba7 Ba 0.00000 0.24542 0.83808 1.00000
  Ba8 Ba 0.50000 0.74359 0.67097 1.00000
  Ba9 Ba 0.00000 0.25559 0.50000 1.00000
  Ce1 Ce 0.00000 0.70120 0.17579 1.00000
  Ce2 Ce 0.50000 0.19545 0.00000 1.00000
  Ce3 Ce 0.00000 0.70120 0.82421 1.00000
  Mg1 Mg 0.00000 0.49560 0.33571 1.00000
  Mg2 Mg 0.50000 0.99627 0.16605 1.00000
  Mg3 Mg 0.50000 0.99627 0.83395 1.00000
  Mg4 Mg 0.00000 0.50277 0.00000 1.00000
  Mg5 Mg 0.00000 0.49560 0.66429 1.00000
  Ta1 Ta 0.50000 0.99890 0.50000 1.00000
  Ta2 Ta 0.50000 0.50080 0.50000 1.00000
  Ta3 Ta 0.00000 0.99950 0.32598 1.00000
  Ta4 Ta 0.50000 0.50207 0.16134 1.00000
  Ta5 Ta 0.00000 0.99779 0.00000 1.00000
  Ta6 Ta 0.50000 0.50207 0.83866 1.00000
  Ta7 Ta 0.00000 0.99950 0.67402 1.00000
  O1 O 0.25931 0.49745 0.41940 1.00000
  O2 O 0.50000 0.24273 0.50000 1.00000
  O3 O 0.74069 0.49745 0.41940 1.00000
  O4 O 0.75588 0.00090 0.25160 1.00000
  O5 O 0.74569 0.99463 0.41877 1.00000
  O6 O 0.00000 0.23710 0.33657 1.00000
  O7 O 0.00000 0.75730 0.32855 1.00000
  O8 O 0.24412 0.00090 0.25160 1.00000
  O9 O 0.25431 0.99463 0.41877 1.00000
  O10 O 0.24367 0.52010 0.08772 1.00000
  O11 O 0.24619 0.51071 0.24415 1.00000
  O12 O 0.50000 0.26394 0.15924 1.00000
  O13 O 0.50000 0.74714 0.16738 1.00000
  O14 O 0.75633 0.52010 0.08772 1.00000
  O15 O 0.75381 0.51071 0.24415 1.00000
  O16 O 0.74457 0.01618 0.92229 1.00000
  O17 O 0.74457 0.01618 0.07771 1.00000
  O18 O 0.00000 0.24994 0.00000 1.00000
  O19 O 0.00000 0.76480 0.00000 1.00000
  O20 O 0.25543 0.01618 0.92229 1.00000
  O21 O 0.25543 0.01618 0.07771 1.00000
  O22 O 0.24619 0.51071 0.75585 1.00000
  O23 O 0.24367 0.52010 0.91228 1.00000
  O24 O 0.50000 0.74714 0.83262 1.00000
  O25 O 0.50000 0.26394 0.84076 1.00000
  O26 O 0.75381 0.51071 0.75585 1.00000
  O27 O 0.75633 0.52010 0.91228 1.00000
  O28 O 0.75588 0.00090 0.74840 1.00000
  O29 O 0.74569 0.99463 0.58123 1.00000
  O30 O 0.00000 0.23710 0.66343 1.00000
  O31 O 0.00000 0.75730 0.67145 1.00000
  O32 O 0.24412 0.00090 0.74840 1.00000
  O33 O 0.25431 0.99463 0.58123 1.00000
  O34 O 0.25931 0.49745 0.58060 1.00000
  O35 O 0.50000 0.74953 0.50000 1.00000
  O36 O 0.74069 0.49745 0.58060 1.00000
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