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LaPm4(PrEr)2

Alexandria ALEX

Alex-ID: agm024159342 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPm4(PrEr)2
Alex-ID
agm024159342
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.44
ų
Cell a
9.7225
Å
Cell b
9.7225
Å
Cell c
9.7589
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4(PrEr)2
La
1.00 · 11.1%
Pm
4.00 · 44.4%
Pr
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-42.6180
eV
Raw total energy
-42.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_553_spg12

Decomposition

La3Pr5 Pm2Pr PmEr2 LaPm

Computed at

2025-02-27 11:10:44

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: agm024159342).

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 agm024159342
data_agm024159342
_cell_length_a     9.72248
_cell_length_b     9.72248
_cell_length_c     9.75887
_cell_angle_alpha  64.73706
_cell_angle_beta   115.26294
_cell_angle_gamma  158.20646
_cell_volume       308.44443
_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
  Pm1 Pm 0.81398 0.18602 0.66498 1.00000
  Pm2 Pm 0.18602 0.81398 0.33502 1.00000
  Pm3 Pm 0.51823 0.48177 0.33768 1.00000
  Pm4 Pm 0.48177 0.51823 0.66232 1.00000
  Pr1 Pr 0.33259 0.66741 0.00151 1.00000
  Pr2 Pr 0.66741 0.33259 0.99849 1.00000
  Er1 Er 0.85198 0.14802 0.33468 1.00000
  Er2 Er 0.14802 0.85198 0.66532 1.00000
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