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PmBe4Rh3

Alexandria ALEX

Alex-ID: agm006074067 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmBe4Rh3
Alex-ID
agm006074067
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
208.92
ų
Cell a
4.1182
Å
Cell b
6.1585
Å
Cell c
8.2375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBe4Rh3
Be
8.00 · 50.0%
Rh
6.00 · 37.5%
Pm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.4330
eV/atom
Corrected total energy
-90.3468
eV
Raw total energy
-90.3468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.8587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Pm3Be2Rh5 Pm3Rh2 Be2Rh

Computed at

2023-09-14 20:11:48.777338

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: agm006074067).

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 agm006074067
data_agm006074067
_cell_length_a     4.11824
_cell_length_b     6.15846
_cell_length_c     8.23750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.91980
_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
  Be1 Be 0.50000 0.81647 0.00000 1.00000
  Be2 Be 0.50000 0.81647 0.50000 1.00000
  Be3 Be 0.50000 0.18353 0.00000 1.00000
  Be4 Be 0.50000 0.18353 0.50000 1.00000
  Be5 Be 0.00712 0.81640 0.75000 1.00000
  Be6 Be 0.99288 0.81640 0.25000 1.00000
  Be7 Be 0.99288 0.18360 0.25000 1.00000
  Be8 Be 0.00712 0.18360 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50415 0.00000 0.75000 1.00000
  Rh4 Rh 0.49585 0.00000 0.25000 1.00000
  Rh5 Rh 0.49700 0.50000 0.75000 1.00000
  Rh6 Rh 0.50300 0.50000 0.25000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
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