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La2PmGe

Alexandria ALEX

Alex-ID: agm005744591 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La2PmGe
Alex-ID
agm005744591
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
254.76
ų
Cell a
4.2165
Å
Cell b
6.6369
Å
Cell c
9.6028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmGe
La
4.00 · 50.0%
Pm
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.4565
eV/atom
Corrected total energy
-42.0980
eV
Raw total energy
-42.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.5642
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Pm5Ge3 LaPm La4Ge3

Computed at

2023-07-12 03:14:29.646984

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: agm005744591).

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 agm005744591
data_agm005744591
_cell_length_a     4.21651
_cell_length_b     6.63689
_cell_length_c     9.60281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.55887
_cell_volume       254.75520
_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 0.14409 0.28931 0.44428 1.00000
  La2 La 0.85591 0.71069 0.55572 1.00000
  La3 La 0.85591 0.71069 0.94428 1.00000
  La4 La 0.14409 0.28931 0.05572 1.00000
  Pm1 Pm 0.42941 0.85948 0.25000 1.00000
  Pm2 Pm 0.57059 0.14052 0.75000 1.00000
  Ge1 Ge 0.75633 0.51359 0.25000 1.00000
  Ge2 Ge 0.24367 0.48641 0.75000 1.00000
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