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AcPmTm6

Alexandria ALEX

Alex-ID: agm005809097 · Space group: C2/m (#12)

Basic Information

Formula
AcPmTm6
Alex-ID
agm005809097
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.61
ų
Cell a
5.9648
Å
Cell b
5.9648
Å
Cell c
8.8050
Å
α angle
79.68
°
β angle
79.68
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmTm6
Ac
1.00 · 12.5%
Pm
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4123
eV/atom
Formation energy
0.4088
eV/atom
Corrected total energy
-32.4178
eV
Raw total energy
-32.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.5806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

PmTm8 PmTm2 Ac

Computed at

2023-07-25 01:35:33.702733

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: agm005809097).

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 agm005809097
data_agm005809097
_cell_length_a     5.96475
_cell_length_b     5.96475
_cell_length_c     8.80503
_cell_angle_alpha  79.67660
_cell_angle_beta   79.67660
_cell_angle_gamma  70.80203
_cell_volume       288.60819
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.47694 0.95596 0.70168 1.00000
  Tm2 Tm 0.95596 0.47694 0.70168 1.00000
  Tm3 Tm 0.04404 0.52306 0.29832 1.00000
  Tm4 Tm 0.52306 0.04404 0.29832 1.00000
  Tm5 Tm 0.62280 0.62280 0.08087 1.00000
  Tm6 Tm 0.37720 0.37720 0.91913 1.00000
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