Pm3As5Rh6

Alexandria ALEX

Alex-ID: agm005713410 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Pm3As5Rh6

Alex-ID

agm005713410

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

511.83

Å³

Cell a

4.0426

Cell b

9.9432

Cell c

12.7330

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm3As5Rh6

6.00 · 21.4%

10.00 · 35.7%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0163

eV/atom

Formation energy

-0.9448

eV/atom

Corrected total energy

-189.6708

Raw total energy

-189.6708

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0078

DOS at Fermi level

15.7158

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

PmAs2Rh3 PmAs

Computed at

2023-06-30 07:27:26.668894

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: agm005713410).

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 agm005713410
data_agm005713410
_cell_length_a     4.04263
_cell_length_b     9.94322
_cell_length_c     12.73299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       511.82568
_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
  Pm1 Pm 0.00000 0.24655 0.66095 1.00000
  Pm2 Pm 0.50000 0.75345 0.16095 1.00000
  Pm3 Pm 0.50000 0.75345 0.83905 1.00000
  Pm4 Pm 0.00000 0.26194 0.00000 1.00000
  Pm5 Pm 0.50000 0.73806 0.50000 1.00000
  Pm6 Pm 0.00000 0.24655 0.33905 1.00000
  As1 As 0.00000 0.53067 0.88051 1.00000
  As2 As 0.00000 0.84553 0.67110 1.00000
  As3 As 0.00000 0.86396 0.00000 1.00000
  As4 As 0.50000 0.46933 0.61949 1.00000
  As5 As 0.50000 0.13604 0.50000 1.00000
  As6 As 0.00000 0.53067 0.11949 1.00000
  As7 As 0.50000 0.46933 0.38051 1.00000
  As8 As 0.00000 0.84553 0.32890 1.00000
  As9 As 0.50000 0.15447 0.82890 1.00000
  As10 As 0.50000 0.15447 0.17110 1.00000
  Rh1 Rh 0.00000 0.00961 0.83245 1.00000
  Rh2 Rh 0.50000 0.99039 0.66755 1.00000
  Rh3 Rh 0.50000 0.40302 0.80493 1.00000
  Rh4 Rh 0.50000 0.51329 0.00000 1.00000
  Rh5 Rh 0.00000 0.48671 0.50000 1.00000
  Rh6 Rh 0.00000 0.59698 0.69507 1.00000
  Rh7 Rh 0.00000 0.59698 0.30493 1.00000
  Rh8 Rh 0.50000 0.01364 0.00000 1.00000
  Rh9 Rh 0.00000 0.00961 0.16755 1.00000
  Rh10 Rh 0.50000 0.40302 0.19507 1.00000
  Rh11 Rh 0.00000 0.98636 0.50000 1.00000
  Rh12 Rh 0.50000 0.99039 0.33245 1.00000

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