Pm(H4Pd)3

Alexandria ALEX

Alex-ID: agm007306816 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pm(H4Pd)3

Alex-ID

agm007306816

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

310.06

Å³

Cell a

7.4015

Cell b

7.0158

Cell c

6.4972

α angle

80.53

β angle

69.53

γ angle

81.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(H4Pd)3

2.00 · 6.3%

24.00 · 75.0%

6.00 · 18.8%

Energy & Stability

Energy above hull

0.1421

eV/atom

Formation energy

-0.1259

eV/atom

Corrected total energy

-122.4418

Raw total energy

-122.4418

Electronic Structure

Indirect band gap

0.4431

Direct band gap

0.5795

DOS at Fermi level

0.0863

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_891_spg1

Decomposition

H4Pd PmH4Pd

Computed at

2025-05-28 18:33:49

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: agm007306816).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007306816
data_agm007306816
_cell_length_a     7.40150
_cell_length_b     7.01577
_cell_length_c     6.49724
_cell_angle_alpha  80.52990
_cell_angle_beta   69.52566
_cell_angle_gamma  81.13576
_cell_volume       310.05685
_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
  Pm1 Pm 0.08517 0.01529 0.87388 1.00000
  Pm2 Pm 0.50659 0.56534 0.45530 1.00000
  H1 H 0.33897 0.18150 0.22515 1.00000
  H2 H 0.72369 0.20054 0.30033 1.00000
  H3 H 0.41321 0.28984 0.17035 1.00000
  H4 H 0.88221 0.31318 0.96465 1.00000
  H5 H 0.83735 0.47163 0.46388 1.00000
  H6 H 0.71368 0.95415 0.62322 1.00000
  H7 H 0.75820 0.09279 0.87102 1.00000
  H8 H 0.04453 0.54512 0.13377 1.00000
  H9 H 0.66400 0.85273 0.63426 1.00000
  H10 H 0.33801 0.25339 0.69372 1.00000
  H11 H 0.54144 0.45725 0.81560 1.00000
  H12 H 0.72073 0.58275 0.08550 1.00000
  H13 H 0.62653 0.64004 0.05640 1.00000
  H14 H 0.99515 0.16682 0.56508 1.00000
  H15 H 0.00005 0.92357 0.28412 1.00000
  H16 H 0.78318 0.91527 0.07847 1.00000
  H17 H 0.33264 0.75445 0.72588 1.00000
  H18 H 0.92902 0.75127 0.80956 1.00000
  H19 H 0.01582 0.75449 0.70081 1.00000
  H20 H 0.37803 0.91996 0.99108 1.00000
  H21 H 0.49870 0.90790 0.35061 1.00000
  H22 H 0.12855 0.46270 0.05831 1.00000
  H23 H 0.28657 0.67321 0.26458 1.00000
  H24 H 0.12902 0.04981 0.50696 1.00000
  Pd1 Pd 0.78774 0.29278 0.69336 1.00000
  Pd2 Pd 0.89814 0.34478 0.21201 1.00000
  Pd3 Pd 0.38209 0.26556 0.93054 1.00000
  Pd4 Pd 0.74670 0.92439 0.33867 1.00000
  Pd5 Pd 0.37875 0.66937 0.96832 1.00000
  Pd6 Pd 0.26055 0.93314 0.27961 1.00000

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