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La3Pm4Zn

Alexandria ALEX

Alex-ID: agm005991769 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La3Pm4Zn
Alex-ID
agm005991769
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.21
ų
Cell a
3.6939
Å
Cell b
3.6939
Å
Cell c
19.2903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm4Zn
Zn
1.00 · 12.5%
Pm
4.00 · 50.0%
La
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-35.6060
eV
Raw total energy
-35.6060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5535
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

LaPm3Zn2 LaPm

Computed at

2023-10-09 06:02:31.176255

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: agm005991769).

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 agm005991769
data_agm005991769
_cell_length_a     3.69390
_cell_length_b     3.69390
_cell_length_c     19.29025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.21389
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.90669 1.00000
  Pm2 Pm 0.00000 0.00000 0.09331 1.00000
  Pm3 Pm 0.00000 0.00000 0.36531 1.00000
  Pm4 Pm 0.00000 0.00000 0.63469 1.00000
  La1 La 0.50000 0.50000 0.22960 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.77040 1.00000
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