Navigation

HEAS Data Platform · Materials Science Database

AcTmPaO6

Alexandria ALEX

Alex-ID: agm005102256 · Space group: P4_2nm (#102)

Basic Information

Formula
AcTmPaO6
Alex-ID
agm005102256
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
302.24
ų
Cell a
5.2583
Å
Cell b
5.2583
Å
Cell c
10.9310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmPaO6
Ac
2.00 · 11.1%
Tm
2.00 · 11.1%
Pa
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-3.7309
eV/atom
Corrected total energy
-162.8126
eV
Raw total energy
-154.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
16.8753
Total magnetisation
1.0285
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

TmO2 AcPaO4

Computed at

2022-12-18 10:32:10.878001

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: agm005102256).

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 agm005102256
data_agm005102256
_cell_length_a     5.25832
_cell_length_b     5.25832
_cell_length_c     10.93100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.24092
_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 0.50000 0.50000 0.50218 1.00000
  Ac2 Ac 0.00000 0.00000 0.00218 1.00000
  Tm1 Tm 0.50000 0.50000 0.83288 1.00000
  Tm2 Tm 0.00000 0.00000 0.33288 1.00000
  Pa1 Pa 0.50000 0.50000 0.16799 1.00000
  Pa2 Pa 0.00000 0.00000 0.66799 1.00000
  O1 O 0.17359 0.82641 0.50405 1.00000
  O2 O 0.82641 0.17359 0.50405 1.00000
  O3 O 0.32641 0.32641 0.00405 1.00000
  O4 O 0.67359 0.67359 0.00405 1.00000
  O5 O 0.20580 0.79420 0.18133 1.00000
  O6 O 0.79420 0.20580 0.18133 1.00000
  O7 O 0.29420 0.29420 0.68133 1.00000
  O8 O 0.70580 0.70580 0.68133 1.00000
  O9 O 0.80231 0.19769 0.81310 1.00000
  O10 O 0.19769 0.80231 0.81310 1.00000
  O11 O 0.69769 0.69769 0.31310 1.00000
  O12 O 0.30231 0.30231 0.31310 1.00000
Get direct link