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Pm3FeAgH

Alexandria ALEX

Alex-ID: agm006952257 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3FeAgH
Alex-ID
agm006952257
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
278.15
ų
Cell a
3.8387
Å
Cell b
8.8102
Å
Cell c
8.7411
Å
α angle
70.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3FeAgH
Pm
6.00 · 50.0%
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-60.0312
eV
Raw total energy
-60.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.4022
Total magnetisation
1.0674
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

PmAg Pm Fe PmH2

Computed at

2024-06-24 12:10:05.534196

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: agm006952257).

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 agm006952257
data_agm006952257
_cell_length_a     3.83871
_cell_length_b     8.81018
_cell_length_c     8.74109
_cell_angle_alpha  70.20447
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.15227
_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 0.75000 0.82148 0.01679 1.00000
  Pm2 Pm 0.25000 0.81889 0.38277 1.00000
  Pm3 Pm 0.25000 0.44326 0.24099 1.00000
  Pm4 Pm 0.25000 0.17852 0.98321 1.00000
  Pm5 Pm 0.75000 0.55674 0.75901 1.00000
  Pm6 Pm 0.75000 0.18111 0.61723 1.00000
  Fe1 Fe 0.75000 0.54691 0.43604 1.00000
  Fe2 Fe 0.25000 0.45309 0.56396 1.00000
  Ag1 Ag 0.25000 0.86593 0.72722 1.00000
  Ag2 Ag 0.75000 0.13407 0.27278 1.00000
  H1 H 0.75000 0.09794 0.89791 1.00000
  H2 H 0.25000 0.90206 0.10209 1.00000
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