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AcPmTcO6

Alexandria ALEX

Alex-ID: agm005083239 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AcPmTcO6
Alex-ID
agm005083239
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
145.09
ų
Cell a
5.6650
Å
Cell b
5.6651
Å
Cell c
5.2206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmTcO6
Ac
1.00 · 11.1%
Pm
1.00 · 11.1%
Tc
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-2.9224
eV/atom
Corrected total energy
-75.2758
eV
Raw total energy
-71.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
5.4431
Total magnetisation
1.0108
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Pm5(TcO6)2 Ac2TcO6 Ac(TcO4)3 Pm2O3

Computed at

2022-12-18 05:33:14.218209

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: agm005083239).

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 agm005083239
data_agm005083239
_cell_length_a     5.66505
_cell_length_b     5.66507
_cell_length_c     5.22055
_cell_angle_alpha  90.00149
_cell_angle_beta   89.99906
_cell_angle_gamma  59.99727
_cell_volume       145.09197
_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 0.99997 1.00000 0.99999 1.00000
  Pm1 Pm 0.66664 0.66667 0.49999 1.00000
  Tc1 Tc 0.33330 0.33334 0.49999 1.00000
  O1 O 0.04969 0.33450 0.28736 1.00000
  O2 O 0.33447 0.04972 0.71262 1.00000
  O3 O 0.61574 0.33454 0.71263 1.00000
  O4 O 0.04965 0.61583 0.71259 1.00000
  O5 O 0.33450 0.61577 0.28735 1.00000
  O6 O 0.61580 0.04968 0.28739 1.00000
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