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Ac(Pm2Pd)4

Alexandria ALEX

Alex-ID: agm097914728 · Space group: Cm (#8)

Basic Information

Formula
Ac(Pm2Pd)4
Alex-ID
agm097914728
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
374.18
ų
Cell a
3.8179
Å
Cell b
10.9332
Å
Cell c
10.7686
Å
α angle
58.29
°
β angle
90.01
°
γ angle
100.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pm2Pd)4
Ac
1.00 · 7.7%
Pm
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.4551
eV/atom
Corrected total energy
-68.8010
eV
Raw total energy
-68.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_639_spg1

Decomposition

Pm7Pd3 Ac7Pd3 PmPd

Computed at

2025-06-18 03:19:03

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: agm097914728).

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 agm097914728
data_agm097914728
_cell_length_a     3.81787
_cell_length_b     10.93319
_cell_length_c     10.76863
_cell_angle_alpha  58.29236
_cell_angle_beta   90.01028
_cell_angle_gamma  100.11642
_cell_volume       374.17697
_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 0.11878 0.00690 0.05955 1.00000
  Pm1 Pm 0.66531 0.09712 0.30198 1.00000
  Pm2 Pm 0.95735 0.68337 0.00285 1.00000
  Pm3 Pm 0.47280 0.71501 0.67082 1.00000
  Pm4 Pm 0.26355 0.29951 0.69099 1.00000
  Pm5 Pm 0.45114 0.67137 0.33598 1.00000
  Pm6 Pm 0.80063 0.37116 0.37260 1.00000
  Pm7 Pm 0.80881 0.38718 0.93122 1.00000
  Pm8 Pm 0.12623 0.02076 0.62451 1.00000
  Pd1 Pd 0.59062 0.95034 0.86476 1.00000
  Pd2 Pd 0.31810 0.40525 0.13794 1.00000
  Pd3 Pd 0.88278 0.53629 0.58969 1.00000
  Pd4 Pd 0.04389 0.85574 0.41710 1.00000
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