Navigation

HEAS Data Platform · Materials Science Database

AcEr(TcO4)2

Alexandria ALEX

Alex-ID: agm004880697 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
AcEr(TcO4)2
Alex-ID
agm004880697
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
217.09
ų
Cell a
5.8962
Å
Cell b
5.8962
Å
Cell c
7.2105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcEr(TcO4)2
Ac
1.00 · 8.3%
Er
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
-2.6055
eV/atom
Corrected total energy
-100.3344
eV
Raw total energy
-94.7160
eV

Electronic Structure

Indirect band gap
0.6295
eV
Direct band gap
0.7297
eV
DOS at Fermi level
-0.2578
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

Er5(TcO6)2 Ac2TcO6 Ac4Tc6O19 Ac(TcO4)3

Computed at

2023-01-07 14:31:53.018880

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: agm004880697).

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 agm004880697
data_agm004880697
_cell_length_a     5.89616
_cell_length_b     5.89616
_cell_length_c     7.21046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.08618
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.66667 0.33333 0.21868 1.00000
  Tc2 Tc 0.33333 0.66667 0.78132 1.00000
  O1 O 0.33333 0.66667 0.03108 1.00000
  O2 O 0.31551 0.15919 0.28614 1.00000
  O3 O 0.84081 0.15631 0.28614 1.00000
  O4 O 0.66667 0.33333 0.96892 1.00000
  O5 O 0.15919 0.84369 0.71386 1.00000
  O6 O 0.68449 0.84081 0.71386 1.00000
  O7 O 0.15631 0.31551 0.71386 1.00000
  O8 O 0.84369 0.68449 0.28614 1.00000
Get direct link