Pr3(Sn3Rh2)2

Alexandria ALEX

Alex-ID: agm008294978 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Pr3(Sn3Rh2)2

Alex-ID

agm008294978

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

605.98

Å³

Cell a

9.5639

Cell b

4.6713

Cell c

13.7799

α angle

90.00

β angle

100.16

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3(Sn3Rh2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0034

eV/atom

Formation energy

-0.7468

eV/atom

Corrected total energy

-154.9659

Raw total energy

-154.9659

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.1706

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

Pr2Sn5Rh3 PrSnRh

Computed at

2025-01-21 20:31:53

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: agm008294978).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294978
data_agm008294978
_cell_length_a     9.56390
_cell_length_b     4.67125
_cell_length_c     13.77992
_cell_angle_alpha  90.00000
_cell_angle_beta   100.15654
_cell_angle_gamma  90.00000
_cell_volume       605.97605
_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 0.76413 0.25000 0.55553 1.00000
  Pr2 Pr 0.59039 0.25000 0.81285 1.00000
  Pr3 Pr 0.23587 0.75000 0.44447 1.00000
  Pr4 Pr 0.40961 0.75000 0.18715 1.00000
  Pr5 Pr 0.93439 0.75000 0.19085 1.00000
  Pr6 Pr 0.06561 0.25000 0.80915 1.00000
  Sn1 Sn 0.57432 0.75000 0.43224 1.00000
  Sn2 Sn 0.12667 0.75000 0.99275 1.00000
  Sn3 Sn 0.89090 0.75000 0.43260 1.00000
  Sn4 Sn 0.69697 0.25000 0.28889 1.00000
  Sn5 Sn 0.30303 0.75000 0.71111 1.00000
  Sn6 Sn 0.80648 0.75000 0.72486 1.00000
  Sn7 Sn 0.87333 0.25000 0.00725 1.00000
  Sn8 Sn 0.19352 0.25000 0.27514 1.00000
  Sn9 Sn 0.37804 0.25000 0.99510 1.00000
  Sn10 Sn 0.10910 0.25000 0.56740 1.00000
  Sn11 Sn 0.62196 0.75000 0.00490 1.00000
  Sn12 Sn 0.42568 0.25000 0.56776 1.00000
  Rh1 Rh 0.35444 0.75000 0.90115 1.00000
  Rh2 Rh 0.97189 0.25000 0.37189 1.00000
  Rh3 Rh 0.84912 0.75000 0.91638 1.00000
  Rh4 Rh 0.02811 0.75000 0.62811 1.00000
  Rh5 Rh 0.64556 0.25000 0.09885 1.00000
  Rh6 Rh 0.15088 0.25000 0.08362 1.00000
  Rh7 Rh 0.53590 0.75000 0.62805 1.00000
  Rh8 Rh 0.46410 0.25000 0.37195 1.00000

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