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Ac6Pm8H

Alexandria ALEX

Alex-ID: agm072931489 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Pm8H
Alex-ID
agm072931489
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
541.41
ų
Cell a
8.4849
Å
Cell b
8.4849
Å
Cell c
8.4849
Å
α angle
72.62
°
β angle
72.62
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pm8H
Ac
6.00 · 40.0%
Pm
8.00 · 53.3%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.0235
eV/atom
Corrected total energy
-66.2474
eV
Raw total energy
-66.2474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9103
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

PmH2 Ac Pm

Computed at

2024-10-06 11:53:23.660902

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: agm072931489).

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 agm072931489
data_agm072931489
_cell_length_a     8.48487
_cell_length_b     8.48487
_cell_length_c     8.48487
_cell_angle_alpha  72.61719
_cell_angle_beta   72.61719
_cell_angle_gamma  72.61719
_cell_volume       541.41083
_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 0.17641 0.61416 0.45807 1.00000
  Ac2 Ac 0.45807 0.17641 0.61416 1.00000
  Ac3 Ac 0.61416 0.45807 0.17641 1.00000
  Ac4 Ac 0.82359 0.38584 0.54193 1.00000
  Ac5 Ac 0.54193 0.82359 0.38584 1.00000
  Ac6 Ac 0.38584 0.54193 0.82359 1.00000
  Pm1 Pm 0.24429 0.24429 0.24429 1.00000
  Pm2 Pm 0.75571 0.75571 0.75571 1.00000
  Pm3 Pm 0.90046 0.03341 0.31240 1.00000
  Pm4 Pm 0.31240 0.90046 0.03341 1.00000
  Pm5 Pm 0.03341 0.31240 0.90046 1.00000
  Pm6 Pm 0.09954 0.96659 0.68760 1.00000
  Pm7 Pm 0.68760 0.09954 0.96659 1.00000
  Pm8 Pm 0.96659 0.68760 0.09954 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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