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Ac5HPtRh2

Alexandria ALEX

Alex-ID: agm005151682 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5HPtRh2
Alex-ID
agm005151682
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
518.27
ų
Cell a
4.2496
Å
Cell b
9.5975
Å
Cell c
13.0305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5HPtRh2
Ac
10.00 · 55.6%
H
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-100.2130
eV
Raw total energy
-100.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
13.1870
Total magnetisation
0.0063
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac4Pt3 Ac8Pt6Rh Ac8Rh5 AcH2

Computed at

2023-01-07 22:59:21.764282

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: agm005151682).

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 agm005151682
data_agm005151682
_cell_length_a     4.24959
_cell_length_b     9.59755
_cell_length_c     13.03046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79064
_cell_volume       518.26765
_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
  Ac1 Ac 0.34770 0.69541 0.02619 1.00000
  Ac2 Ac 0.68288 0.36577 0.86327 1.00000
  Ac3 Ac 0.49906 0.99812 0.75215 1.00000
  Ac4 Ac 0.30589 0.61178 0.69230 1.00000
  Ac5 Ac 0.97711 0.95421 0.49323 1.00000
  Ac6 Ac 0.65230 0.30459 0.52619 1.00000
  Ac7 Ac 0.31712 0.63423 0.36327 1.00000
  Ac8 Ac 0.50094 0.00188 0.25215 1.00000
  Ac9 Ac 0.69411 0.38822 0.19230 1.00000
  Ac10 Ac 0.02289 0.04579 0.99323 1.00000
  H1 H 0.55655 0.11310 0.91664 1.00000
  H2 H 0.44345 0.88690 0.41664 1.00000
  Pt1 Pt 0.81493 0.62985 0.52912 1.00000
  Pt2 Pt 0.18507 0.37015 0.02912 1.00000
  Rh1 Rh 0.89111 0.78221 0.84736 1.00000
  Rh2 Rh 0.12739 0.25477 0.70371 1.00000
  Rh3 Rh 0.10889 0.21779 0.34736 1.00000
  Rh4 Rh 0.87261 0.74523 0.20371 1.00000
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