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LaNdGePt

Alexandria ALEX

Alex-ID: agm020077233 · Space group: Amm2 (#38)

Basic Information

Formula
LaNdGePt
Alex-ID
agm020077233
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
103.50
ų
Cell a
5.9875
Å
Cell b
5.9875
Å
Cell c
4.4041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdGePt
La
1.00 · 25.0%
Nd
1.00 · 25.0%
Ge
1.00 · 25.0%
Pt
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.9695
eV/atom
Corrected total energy
-24.2833
eV
Raw total energy
-24.2833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1727
eV
DOS at Fermi level
2.5708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_78_spg156

Decomposition

LaPt NdGe

Computed at

2025-04-16 14:40:10

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: agm020077233).

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 agm020077233
data_agm020077233
_cell_length_a     5.98750
_cell_length_b     5.98750
_cell_length_c     4.40415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.04154
_cell_volume       103.49844
_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 0.85849 0.14151 0.00000 1.00000
  Nd1 Nd 0.13459 0.86541 0.50000 1.00000
  Ge1 Ge 0.42531 0.57469 0.50000 1.00000
  Pt1 Pt 0.58163 0.41837 0.00000 1.00000
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