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Er6MgTa2O14

Alexandria ALEX

Alex-ID: agm005232105 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Er6MgTa2O14
Alex-ID
agm005232105
Elements
4
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
298.29
ų
Cell a
6.4681
Å
Cell b
6.4681
Å
Cell c
7.4643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6MgTa2O14
Er
6.00 · 26.1%
Mg
1.00 · 4.3%
Ta
2.00 · 8.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
-3.5962
eV/atom
Corrected total energy
-204.8041
eV
Raw total energy
-194.9721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
4.0436
Total magnetisation
2.0175
μB

Additional Information

Prototype ID

AB2C6D14_10_spg38

Decomposition

Er3TaO7 MgO Er2O3 Ta

Computed at

2024-10-06 23:26:37

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: agm005232105).

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 agm005232105
data_agm005232105
_cell_length_a     6.46805
_cell_length_b     6.46805
_cell_length_c     7.46434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.21189
_cell_volume       298.29141
_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
  Er1 Er 0.06063 0.49770 0.25000 1.00000
  Er2 Er 0.05804 0.05804 0.97764 1.00000
  Er3 Er 0.05804 0.05804 0.52236 1.00000
  Er4 Er 0.49969 0.93682 0.75000 1.00000
  Er5 Er 0.49770 0.06063 0.25000 1.00000
  Er6 Er 0.93682 0.49969 0.75000 1.00000
  Mg1 Mg 0.78252 0.78252 0.25000 1.00000
  Ta1 Ta 0.49186 0.49186 0.99614 1.00000
  Ta2 Ta 0.49186 0.49186 0.50386 1.00000
  O1 O 0.12239 0.84761 0.75000 1.00000
  O2 O 0.13746 0.88168 0.25000 1.00000
  O3 O 0.16042 0.42023 0.54139 1.00000
  O4 O 0.16042 0.42023 0.95861 1.00000
  O5 O 0.55883 0.81478 0.05588 1.00000
  O6 O 0.55883 0.81478 0.44412 1.00000
  O7 O 0.40064 0.40064 0.25000 1.00000
  O8 O 0.58499 0.58499 0.75000 1.00000
  O9 O 0.42023 0.16042 0.95861 1.00000
  O10 O 0.42023 0.16042 0.54139 1.00000
  O11 O 0.81478 0.55883 0.05588 1.00000
  O12 O 0.81478 0.55883 0.44412 1.00000
  O13 O 0.84761 0.12239 0.75000 1.00000
  O14 O 0.88168 0.13746 0.25000 1.00000
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