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Ac3(Pm3Tm)2

Alexandria ALEX

Alex-ID: agm005596752 · Space group: R-3m (#166)

Basic Information

Formula
Ac3(Pm3Tm)2
Alex-ID
agm005596752
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.74
ų
Cell a
3.7322
Å
Cell b
3.7322
Å
Cell c
33.1254
Å
α angle
86.77
°
β angle
86.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Pm3Tm)2
Ac
3.00 · 27.3%
Pm
6.00 · 54.5%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
0.0495
eV/atom
Corrected total energy
-49.2274
eV
Raw total energy
-49.2274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

PmTm2 Ac Pm

Computed at

2023-06-14 17:28:59.546977

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: agm005596752).

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 agm005596752
data_agm005596752
_cell_length_a     3.73215
_cell_length_b     3.73215
_cell_length_c     33.12545
_cell_angle_alpha  86.77061
_cell_angle_beta   86.77061
_cell_angle_gamma  60.00000
_cell_volume       398.74008
_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
  Ac2 Ac 0.72931 0.72931 0.81208 1.00000
  Ac3 Ac 0.27069 0.27069 0.18792 1.00000
  Pm1 Pm 0.90573 0.90573 0.28280 1.00000
  Pm2 Pm 0.09427 0.09427 0.71720 1.00000
  Pm3 Pm 0.81838 0.81838 0.54486 1.00000
  Pm4 Pm 0.18162 0.18162 0.45514 1.00000
  Pm5 Pm 0.63537 0.63537 0.09389 1.00000
  Pm6 Pm 0.36463 0.36463 0.90611 1.00000
  Tm1 Tm 0.54376 0.54376 0.36873 1.00000
  Tm2 Tm 0.45624 0.45624 0.63127 1.00000
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