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La2Pm5YMg

Alexandria ALEX

Alex-ID: agm005152873 · Space group: Cmcm (#63)

Basic Information

Formula
La2Pm5YMg
Alex-ID
agm005152873
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
614.88
ų
Cell a
5.6057
Å
Cell b
10.4715
Å
Cell c
10.8715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5YMg
La
4.00 · 22.2%
Pm
10.00 · 55.6%
Y
2.00 · 11.1%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
0.0811
eV/atom
Corrected total energy
-81.8709
eV
Raw total energy
-81.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
25.6550
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

LaPmMg2 Pm5Y LaPm PmY2

Computed at

2023-01-25 18:15:23.630649

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: agm005152873).

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 agm005152873
data_agm005152873
_cell_length_a     5.60575
_cell_length_b     10.47155
_cell_length_c     10.87148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.52542
_cell_volume       614.87974
_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 0.88404 0.76809 0.80017 1.00000
  La2 La 0.11616 0.23232 0.71611 1.00000
  La3 La 0.11596 0.23191 0.30017 1.00000
  La4 La 0.88384 0.76768 0.21611 1.00000
  Pm1 Pm 0.38167 0.76333 0.00816 1.00000
  Pm2 Pm 0.71176 0.42353 0.81004 1.00000
  Pm3 Pm 0.50008 0.00015 0.75816 1.00000
  Pm4 Pm 0.28838 0.57677 0.70666 1.00000
  Pm5 Pm 0.98498 0.96997 0.50812 1.00000
  Pm6 Pm 0.61833 0.23667 0.50816 1.00000
  Pm7 Pm 0.28824 0.57647 0.31004 1.00000
  Pm8 Pm 0.49992 0.99985 0.25816 1.00000
  Pm9 Pm 0.71162 0.42323 0.20666 1.00000
  Pm10 Pm 0.01502 0.03003 0.00812 1.00000
  Y1 Y 0.79686 0.59371 0.50831 1.00000
  Y2 Y 0.20314 0.40629 0.00831 1.00000
  Mg1 Mg 0.59506 0.19012 0.00825 1.00000
  Mg2 Mg 0.40494 0.80988 0.50825 1.00000
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