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Lu3HPt

Alexandria ALEX

Alex-ID: agm073028147 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Lu3HPt
Alex-ID
agm073028147
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
408.52
ų
Cell a
6.2317
Å
Cell b
6.9110
Å
Cell c
9.4855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3HPt
Lu
12.00 · 60.0%
H
4.00 · 20.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.7576
eV/atom
Corrected total energy
-106.7150
eV
Raw total energy
-106.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
17.5174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1188_spg62

Decomposition

Lu2Pt LuH2 Lu

Computed at

2024-10-29 15:33:35

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: agm073028147).

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 agm073028147
data_agm073028147
_cell_length_a     6.23170
_cell_length_b     6.91099
_cell_length_c     9.48553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.51598
_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
  Lu1 Lu 0.83103 0.17894 0.06131 1.00000
  Lu2 Lu 0.16897 0.82106 0.93869 1.00000
  Lu3 Lu 0.33103 0.32106 0.93869 1.00000
  Lu4 Lu 0.66897 0.67894 0.06131 1.00000
  Lu5 Lu 0.66897 0.67894 0.43869 1.00000
  Lu6 Lu 0.33103 0.32106 0.56131 1.00000
  Lu7 Lu 0.16897 0.82106 0.56131 1.00000
  Lu8 Lu 0.83103 0.17894 0.43869 1.00000
  Lu9 Lu 0.35652 0.02705 0.25000 1.00000
  Lu10 Lu 0.64348 0.97295 0.75000 1.00000
  Lu11 Lu 0.85652 0.47295 0.75000 1.00000
  Lu12 Lu 0.14348 0.52705 0.25000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.06352 0.11652 0.75000 1.00000
  Pt2 Pt 0.93648 0.88348 0.25000 1.00000
  Pt3 Pt 0.56352 0.38348 0.25000 1.00000
  Pt4 Pt 0.43648 0.61652 0.75000 1.00000
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