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LaPm3Zn

Alexandria ALEX

Alex-ID: agm003723904 · Space group: C2/m (#12)

Basic Information

Formula
LaPm3Zn
Alex-ID
agm003723904
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.03
ų
Cell a
7.8082
Å
Cell b
7.8082
Å
Cell c
7.4720
Å
α angle
101.81
°
β angle
116.71
°
γ angle
111.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Zn
La
2.00 · 20.0%
Pm
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-40.4654
eV
Raw total energy
-40.4654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
16.4934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_537_spg12

Decomposition

Pm2Zn LaPm

Computed at

2022-04-18 05:46:45.906100

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: agm003723904).

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 agm003723904
data_agm003723904
_cell_length_a     7.80818
_cell_length_b     7.80818
_cell_length_c     7.47196
_cell_angle_alpha  101.80953
_cell_angle_beta   116.71374
_cell_angle_gamma  111.96113
_cell_volume       337.03248
_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 0.74187 0.04568 0.78755 1.00000
  La2 La 0.25813 0.95432 0.21245 1.00000
  Pm1 Pm 0.83400 0.10799 0.33667 1.00000
  Pm2 Pm 0.22868 0.50267 0.33667 1.00000
  Pm3 Pm 0.77132 0.49733 0.66333 1.00000
  Pm4 Pm 0.68927 0.42125 0.11052 1.00000
  Pm5 Pm 0.16600 0.89201 0.66333 1.00000
  Pm6 Pm 0.31073 0.57875 0.88948 1.00000
  Zn1 Zn 0.65265 0.72897 0.38162 1.00000
  Zn2 Zn 0.34735 0.27103 0.61838 1.00000
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