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AcPmRhPb

Alexandria ALEX

Alex-ID: agm005209927 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcPmRhPb
Alex-ID
agm005209927
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
248.47
ų
Cell a
4.8551
Å
Cell b
4.8551
Å
Cell c
10.5411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmRhPb
Ac
2.00 · 25.0%
Pm
2.00 · 25.0%
Rh
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-0.4309
eV/atom
Corrected total energy
-43.2847
eV
Raw total energy
-43.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

PmRhPb Ac2Pm3Pb4 AcRh PmRh

Computed at

2022-07-10 17:19:42.994337

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: agm005209927).

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 agm005209927
data_agm005209927
_cell_length_a     4.85510
_cell_length_b     4.85510
_cell_length_c     10.54106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.47368
_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 0.00000 0.50000 0.78439 1.00000
  Ac2 Ac 0.50000 0.00000 0.21561 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.35205 1.00000
  Rh2 Rh 0.50000 0.00000 0.64795 1.00000
  Pb1 Pb 0.50000 0.00000 0.90420 1.00000
  Pb2 Pb 0.00000 0.50000 0.09580 1.00000
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