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Ac5Pm2Rh5

Alexandria ALEX

Alex-ID: agm003374686 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pm2Rh5
Alex-ID
agm003374686
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.81
ų
Cell a
4.1800
Å
Cell b
7.2974
Å
Cell c
12.6455
Å
α angle
105.55
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pm2Rh5
Ac
5.00 · 41.7%
Pm
2.00 · 16.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.6189
eV/atom
Corrected total energy
-74.2278
eV
Raw total energy
-74.2278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Ac2Pm3Rh4 Ac3Rh2 Pm5Rh3

Computed at

2022-02-08 20:58:07.239655

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: agm003374686).

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 agm003374686
data_agm003374686
_cell_length_a     4.17998
_cell_length_b     7.29741
_cell_length_c     12.64554
_cell_angle_alpha  105.55014
_cell_angle_beta   90.00000
_cell_angle_gamma  106.64264
_cell_volume       354.80757
_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 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.65467 0.30935 0.04933 1.00000
  Ac3 Ac 0.73986 0.47972 0.35620 1.00000
  Ac4 Ac 0.26014 0.52028 0.64380 1.00000
  Ac5 Ac 0.34533 0.69065 0.95067 1.00000
  Pm1 Pm 0.03894 0.07787 0.78595 1.00000
  Pm2 Pm 0.96106 0.92213 0.21405 1.00000
  Rh1 Rh 0.11408 0.22816 0.42152 1.00000
  Rh2 Rh 0.68610 0.37220 0.80647 1.00000
  Rh3 Rh 0.31390 0.62780 0.19353 1.00000
  Rh4 Rh 0.88592 0.77184 0.57848 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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