Navigation

HEAS Data Platform · Materials Science Database

Ac5(PmTe6)2

Alexandria ALEX

Alex-ID: agm003370302 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(PmTe6)2
Alex-ID
agm003370302
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
785.54
ų
Cell a
8.6767
Å
Cell b
9.9243
Å
Cell c
10.4192
Å
α angle
101.87
°
β angle
90.00
°
γ angle
115.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(PmTe6)2
Ac
5.00 · 26.3%
Pm
2.00 · 10.5%
Te
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-1.3133
eV/atom
Corrected total energy
-92.6963
eV
Raw total energy
-92.6963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_83_spg12

Decomposition

Pm2Te3 Ac2Te3 AcTe2

Computed at

2022-02-08 11:21:40.976170

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: agm003370302).

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 agm003370302
data_agm003370302
_cell_length_a     8.67674
_cell_length_b     9.92426
_cell_length_c     10.41921
_cell_angle_alpha  101.87288
_cell_angle_beta   90.00000
_cell_angle_gamma  115.92205
_cell_volume       785.53664
_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 0.29439 0.58877 0.65132 1.00000
  Ac2 Ac 0.32534 0.65069 0.19285 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.67466 0.34931 0.80715 1.00000
  Ac5 Ac 0.70561 0.41123 0.34868 1.00000
  Pm1 Pm 0.74928 0.00000 0.00000 1.00000
  Pm2 Pm 0.25072 1.00000 1.00000 1.00000
  Te1 Te 0.04505 0.09009 0.21287 1.00000
  Te2 Te 0.06353 0.63728 0.92670 1.00000
  Te3 Te 0.57375 0.63728 0.92670 1.00000
  Te4 Te 0.10124 0.70324 0.43686 1.00000
  Te5 Te 0.60200 0.70324 0.43686 1.00000
  Te6 Te 0.48855 0.97711 0.77896 1.00000
  Te7 Te 0.51145 0.02289 0.22104 1.00000
  Te8 Te 0.89876 0.29676 0.56314 1.00000
  Te9 Te 0.39800 0.29676 0.56314 1.00000
  Te10 Te 0.93647 0.36272 0.07330 1.00000
  Te11 Te 0.42625 0.36272 0.07330 1.00000
  Te12 Te 0.95495 0.90991 0.78713 1.00000
Get direct link