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PaTiRh

Alexandria ALEX

Alex-ID: agm005691083 · Space group: Imma (#74)

Basic Information

Formula
PaTiRh
Alex-ID
agm005691083
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
112.28
ų
Cell a
5.3332
Å
Cell b
5.3332
Å
Cell c
5.3332
Å
α angle
96.27
°
β angle
116.15
°
γ angle
116.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTiRh
Pa
2.00 · 33.3%
Ti
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.4945
eV/atom
Corrected total energy
-52.4571
eV
Raw total energy
-52.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ti2Rh Pa PaRh

Computed at

2023-06-18 13:17:51.726510

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: agm005691083).

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 agm005691083
data_agm005691083
_cell_length_a     5.33318
_cell_length_b     5.33318
_cell_length_c     5.33318
_cell_angle_alpha  96.26681
_cell_angle_beta   116.14912
_cell_angle_gamma  116.75219
_cell_volume       112.28477
_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 0.25000 0.11360 0.36360 1.00000
  Pa2 Pa 0.75000 0.88640 0.63640 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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