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Pa2As3Rh2

Alexandria ALEX

Alex-ID: agm003308355 · Space group: P2_1/c (#14)

Basic Information

Formula
Pa2As3Rh2
Alex-ID
agm003308355
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
283.54
ų
Cell a
8.6256
Å
Cell b
6.2227
Å
Cell c
6.9865
Å
α angle
90.00
°
β angle
49.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2As3Rh2
Pa
4.00 · 28.6%
As
6.00 · 42.9%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.8192
eV/atom
Corrected total energy
-106.7667
eV
Raw total energy
-106.7667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_220_spg14

Decomposition

Pa3As4Rh3 PaAs2 As2Rh

Computed at

2022-01-23 05:05:23.633431

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: agm003308355).

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 agm003308355
data_agm003308355
_cell_length_a     8.62560
_cell_length_b     6.22271
_cell_length_c     6.98652
_cell_angle_alpha  90.00000
_cell_angle_beta   49.12314
_cell_angle_gamma  90.00000
_cell_volume       283.54341
_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
  Pa1 Pa 0.91218 0.67673 0.78523 1.00000
  Pa2 Pa 0.41218 0.82327 0.78523 1.00000
  Pa3 Pa 0.58782 0.17673 0.21477 1.00000
  Pa4 Pa 0.08782 0.32327 0.21477 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.75635 0.05427 0.68538 1.00000
  As4 As 0.74365 0.55427 0.31462 1.00000
  As5 As 0.25635 0.44573 0.68538 1.00000
  As6 As 0.24365 0.94573 0.31462 1.00000
  Rh1 Rh 0.51971 0.25519 0.66926 1.00000
  Rh2 Rh 0.98029 0.75519 0.33074 1.00000
  Rh3 Rh 0.01971 0.24481 0.66926 1.00000
  Rh4 Rh 0.48029 0.74481 0.33074 1.00000
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