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AcPm3Ho8

Alexandria ALEX

Alex-ID: agm006015679 · Space group: Imm2 (#44)

Basic Information

Formula
AcPm3Ho8
Alex-ID
agm006015679
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
398.41
ų
Cell a
8.5390
Å
Cell b
8.5390
Å
Cell c
8.5472
Å
α angle
95.59
°
β angle
100.23
°
γ angle
136.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm3Ho8
Ac
1.00 · 8.3%
Pm
3.00 · 25.0%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-54.6021
eV
Raw total energy
-54.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
22.2498
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Pm3Ho5 Pm2Ho7 Ac

Computed at

2023-09-14 11:57:51

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: agm006015679).

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 agm006015679
data_agm006015679
_cell_length_a     8.53901
_cell_length_b     8.53902
_cell_length_c     8.54721
_cell_angle_alpha  95.58867
_cell_angle_beta   100.23160
_cell_angle_gamma  136.44572
_cell_volume       398.40583
_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 0.83645 0.83645 1.00000 1.00000
  Pm1 Pm 0.49544 0.74781 0.25254 1.00000
  Pm2 Pm 0.49527 0.24290 0.74747 1.00000
  Pm3 Pm 0.83592 0.33592 0.50000 1.00000
  Ho1 Ho 0.50129 0.33067 0.17076 1.00000
  Ho2 Ho 0.49733 0.83182 0.66596 1.00000
  Ho3 Ho 0.16585 0.83137 0.33404 1.00000
  Ho4 Ho 0.15991 0.33053 0.82924 1.00000
  Ho5 Ho 0.17240 0.25649 0.42247 1.00000
  Ho6 Ho 0.83379 0.25586 0.08354 1.00000
  Ho7 Ho 0.17232 0.75026 0.91646 1.00000
  Ho8 Ho 0.83402 0.74993 0.57754 1.00000
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