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Ac2BePRh6

Alexandria ALEX

Alex-ID: agm004933239 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac2BePRh6
Alex-ID
agm004933239
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
179.08
ų
Cell a
6.3256
Å
Cell b
6.3256
Å
Cell c
6.3226
Å
α angle
60.04
°
β angle
60.04
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2BePRh6
Ac
2.00 · 20.0%
Be
1.00 · 10.0%
P
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.6778
eV/atom
Corrected total energy
-68.2400
eV
Raw total energy
-68.2400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

AcRh2 AcPRh3 BeRh

Computed at

2022-07-21 14:18:20.731554

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: agm004933239).

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 agm004933239
data_agm004933239
_cell_length_a     6.32559
_cell_length_b     6.32561
_cell_length_c     6.32265
_cell_angle_alpha  60.04291
_cell_angle_beta   60.04329
_cell_angle_gamma  90.02719
_cell_volume       179.08102
_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 0.75011 0.24993 0.49996 1.00000
  Ac2 Ac 0.24989 0.75008 0.50004 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.24714 0.24715 0.50599 1.00000
  Rh2 Rh 0.75287 0.75290 0.00027 1.00000
  Rh3 Rh 0.24708 0.75298 0.00001 1.00000
  Rh4 Rh 0.75291 0.24702 1.00000 1.00000
  Rh5 Rh 0.24712 0.24710 0.99973 1.00000
  Rh6 Rh 0.75286 0.75285 0.49401 1.00000
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