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Pr2HfBe2Rh5

Alexandria ALEX

Alex-ID: agm032857142 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2HfBe2Rh5
Alex-ID
agm032857142
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
330.01
ų
Cell a
9.9121
Å
Cell b
9.9121
Å
Cell c
3.3589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HfBe2Rh5
Pr
4.00 · 20.0%
Hf
2.00 · 10.0%
Be
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7438
eV/atom
Corrected total energy
-142.3196
eV
Raw total energy
-142.3196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.7288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_57_spg55

Decomposition

PrBe2Rh3 Hf3Be2Rh5 PrRh

Computed at

2024-12-02 22:29:55

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: agm032857142).

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 agm032857142
data_agm032857142
_cell_length_a     9.91208
_cell_length_b     9.91208
_cell_length_c     3.35895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.01448
_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
  Pr1 Pr 0.17640 0.67640 0.00000 1.00000
  Pr2 Pr 0.82360 0.32360 0.00000 1.00000
  Pr3 Pr 0.32360 0.17640 0.00000 1.00000
  Pr4 Pr 0.67640 0.82360 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.61803 0.11803 0.00000 1.00000
  Be2 Be 0.38197 0.88197 0.00000 1.00000
  Be3 Be 0.88197 0.61803 0.00000 1.00000
  Be4 Be 0.11803 0.38197 0.00000 1.00000
  Rh1 Rh 0.06806 0.21652 0.50000 1.00000
  Rh2 Rh 0.93194 0.78348 0.50000 1.00000
  Rh3 Rh 0.78348 0.06806 0.50000 1.00000
  Rh4 Rh 0.43194 0.71652 0.50000 1.00000
  Rh5 Rh 0.21652 0.93194 0.50000 1.00000
  Rh6 Rh 0.56806 0.28348 0.50000 1.00000
  Rh7 Rh 0.71652 0.56806 0.50000 1.00000
  Rh8 Rh 0.28348 0.43194 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.50000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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