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LaPr2(AgGe)2

Alexandria ALEX

Alex-ID: agm004546148 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPr2(AgGe)2
Alex-ID
agm004546148
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.48
ų
Cell a
4.6319
Å
Cell b
4.6319
Å
Cell c
10.0230
Å
α angle
76.64
°
β angle
76.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2(AgGe)2
La
1.00 · 14.3%
Pr
2.00 · 28.6%
Ag
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.4502
eV/atom
Corrected total energy
-32.5840
eV
Raw total energy
-32.5840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

La3(Ag2Ge)2 Pr14Ag51 Pr4Ge3 LaAg2

Computed at

2022-06-22 03:32:48.587578

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: agm004546148).

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 agm004546148
data_agm004546148
_cell_length_a     4.63191
_cell_length_b     4.63191
_cell_length_c     10.02300
_cell_angle_alpha  76.64028
_cell_angle_beta   76.64028
_cell_angle_gamma  60.00000
_cell_volume       179.47855
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12794 0.12794 0.61619 1.00000
  Pr2 Pr 0.87206 0.87206 0.38381 1.00000
  Ag1 Ag 0.59827 0.59827 0.20520 1.00000
  Ag2 Ag 0.40173 0.40173 0.79480 1.00000
  Ge1 Ge 0.73844 0.73844 0.78470 1.00000
  Ge2 Ge 0.26156 0.26156 0.21530 1.00000
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