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LaPmDyY3

Alexandria ALEX

Alex-ID: agm055028596 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPmDyY3
Alex-ID
agm055028596
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
399.02
ų
Cell a
3.6406
Å
Cell b
9.6510
Å
Cell c
12.1035
Å
α angle
69.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmDyY3
La
2.00 · 16.7%
Pm
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-67.4060
eV
Raw total energy
-67.4060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
17.6684
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Pm2Dy7 PmY2 Pm3Dy5 LaY2

Computed at

2024-11-09 07:41:15.211155

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: agm055028596).

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 agm055028596
data_agm055028596
_cell_length_a     3.64057
_cell_length_b     9.65100
_cell_length_c     12.10345
_cell_angle_alpha  69.76876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.01962
_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 0.75000 0.62501 0.87399 1.00000
  La2 La 0.25000 0.37499 0.12601 1.00000
  Pm1 Pm 0.75000 0.12211 0.37715 1.00000
  Pm2 Pm 0.25000 0.87789 0.62285 1.00000
  Dy1 Dy 0.25000 0.81747 0.34686 1.00000
  Dy2 Dy 0.75000 0.18253 0.65314 1.00000
  Y1 Y 0.75000 0.56853 0.59497 1.00000
  Y2 Y 0.25000 0.93432 0.90296 1.00000
  Y3 Y 0.25000 0.31633 0.84517 1.00000
  Y4 Y 0.25000 0.43147 0.40503 1.00000
  Y5 Y 0.75000 0.68367 0.15483 1.00000
  Y6 Y 0.75000 0.06568 0.09704 1.00000
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