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Ac2LaPaRh4

Alexandria ALEX

Alex-ID: agm004864590 · Space group: P2/m (#10)

Basic Information

Formula
Ac2LaPaRh4
Alex-ID
agm004864590
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
206.12
ų
Cell a
4.5234
Å
Cell b
6.2963
Å
Cell c
7.9862
Å
α angle
64.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaPaRh4
Ac
2.00 · 25.0%
La
1.00 · 12.5%
Pa
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.7160
eV/atom
Corrected total energy
-57.7770
eV
Raw total energy
-57.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.4588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

AcRh LaPaRh2

Computed at

2022-07-19 13:57:19.276434

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: agm004864590).

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 agm004864590
data_agm004864590
_cell_length_a     4.52342
_cell_length_b     6.29630
_cell_length_c     7.98619
_cell_angle_alpha  64.98527
_cell_angle_beta   89.99966
_cell_angle_gamma  89.99966
_cell_volume       206.11755
_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 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 1.00000 1.00000
  Pa1 Pa 0.00000 0.49999 0.50000 1.00000
  Rh1 Rh 0.00000 0.64925 0.75239 1.00000
  Rh2 Rh 1.00000 0.35075 0.24761 1.00000
  Rh3 Rh 0.50000 0.65513 0.29343 1.00000
  Rh4 Rh 0.50000 0.34488 0.70656 1.00000
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