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LaPm2SmAg4

Alexandria ALEX

Alex-ID: agm040962136 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPm2SmAg4
Alex-ID
agm040962136
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
421.63
ų
Cell a
7.5028
Å
Cell b
7.5028
Å
Cell c
7.4899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2SmAg4
La
2.00 · 12.5%
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-65.3952
eV
Raw total energy
-65.3952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.2755
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Pm2SmAg3 LaAg

Computed at

2025-03-02 06:08:21

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: agm040962136).

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 agm040962136
data_agm040962136
_cell_length_a     7.50282
_cell_length_b     7.50282
_cell_length_c     7.48994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.62585
_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 0.50000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.74839 0.74839 0.25711 1.00000
  Ag2 Ag 0.25161 0.25161 0.25711 1.00000
  Ag3 Ag 0.74839 0.74839 0.74289 1.00000
  Ag4 Ag 0.25161 0.25161 0.74289 1.00000
  Ag5 Ag 0.25161 0.74839 0.25711 1.00000
  Ag6 Ag 0.25161 0.74839 0.74289 1.00000
  Ag7 Ag 0.74839 0.25161 0.25711 1.00000
  Ag8 Ag 0.74839 0.25161 0.74289 1.00000
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