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La2Ge3Pt5

Alexandria ALEX

Alex-ID: agm005609542 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2Ge3Pt5
Alex-ID
agm005609542
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
407.41
ų
Cell a
4.1613
Å
Cell b
7.6302
Å
Cell c
12.9990
Å
α angle
90.00
°
β angle
99.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge3Pt5
La
4.00 · 20.0%
Ge
6.00 · 30.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.7809
eV/atom
Corrected total energy
-123.9113
eV
Raw total energy
-123.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.6190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

LaGePt3 La(GePt)2

Computed at

2023-06-24 16:58:05.193789

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: agm005609542).

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 agm005609542
data_agm005609542
_cell_length_a     4.16130
_cell_length_b     7.63016
_cell_length_c     12.99900
_cell_angle_alpha  90.00000
_cell_angle_beta   99.21051
_cell_angle_gamma  90.00000
_cell_volume       407.41439
_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 0.48562 0.76429 0.97124 1.00000
  La2 La 0.17935 0.74560 0.35871 1.00000
  La3 La 0.82065 0.24560 0.64129 1.00000
  La4 La 0.51438 0.26429 0.02876 1.00000
  Ge1 Ge 0.79116 0.68687 0.58233 1.00000
  Ge2 Ge 0.60809 0.52751 0.21619 1.00000
  Ge3 Ge 0.07397 0.02544 0.14795 1.00000
  Ge4 Ge 0.20884 0.18687 0.41767 1.00000
  Ge5 Ge 0.92603 0.52544 0.85205 1.00000
  Ge6 Ge 0.39191 0.02751 0.78381 1.00000
  Pt1 Pt 0.40264 0.35999 0.80529 1.00000
  Pt2 Pt 0.26699 0.49671 0.53399 1.00000
  Pt3 Pt 0.73301 0.99671 0.46601 1.00000
  Pt4 Pt 0.11995 0.33251 0.23990 1.00000
  Pt5 Pt 0.30081 0.88910 0.60161 1.00000
  Pt6 Pt 0.97073 0.03680 0.94146 1.00000
  Pt7 Pt 0.69919 0.38910 0.39839 1.00000
  Pt8 Pt 0.88005 0.83251 0.76010 1.00000
  Pt9 Pt 0.02927 0.53680 0.05854 1.00000
  Pt10 Pt 0.59736 0.85999 0.19471 1.00000
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