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LaGeHPt

Alexandria ALEX

Alex-ID: agm007604716 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LaGeHPt
Alex-ID
agm007604716
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
277.00
ų
Cell a
4.4482
Å
Cell b
7.7033
Å
Cell c
8.0839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGeHPt
La
4.00 · 25.0%
Ge
4.00 · 25.0%
H
4.00 · 25.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.8904
eV/atom
Corrected total energy
-89.7367
eV
Raw total energy
-89.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
6.8541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1435_spg62

Decomposition

LaGePt LaGeH2Pt

Computed at

2024-05-09 22:18:15.334830

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: agm007604716).

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 agm007604716
data_agm007604716
_cell_length_a     4.44824
_cell_length_b     7.70325
_cell_length_c     8.08394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.00364
_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
  La1 La 0.25000 0.25721 0.00473 1.00000
  La2 La 0.75000 0.74279 0.99527 1.00000
  La3 La 0.75000 0.75721 0.49527 1.00000
  La4 La 0.25000 0.24279 0.50473 1.00000
  Ge1 Ge 0.25000 0.91375 0.23341 1.00000
  Ge2 Ge 0.75000 0.08625 0.76659 1.00000
  Ge3 Ge 0.75000 0.41375 0.26659 1.00000
  Ge4 Ge 0.25000 0.58625 0.73341 1.00000
  H1 H 0.75000 0.41529 0.50236 1.00000
  H2 H 0.25000 0.58471 0.49764 1.00000
  H3 H 0.25000 0.91529 0.99764 1.00000
  H4 H 0.75000 0.08471 0.00236 1.00000
  Pt1 Pt 0.25000 0.58052 0.25173 1.00000
  Pt2 Pt 0.75000 0.41948 0.74827 1.00000
  Pt3 Pt 0.75000 0.08052 0.24827 1.00000
  Pt4 Pt 0.25000 0.91948 0.75173 1.00000
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