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La5PmDy2Y

Alexandria ALEX

Alex-ID: agm005153281 · Space group: Cmcm (#63)

Basic Information

Formula
La5PmDy2Y
Alex-ID
agm005153281
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
644.01
ų
Cell a
5.5223
Å
Cell b
11.2781
Å
Cell c
10.6649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmDy2Y
La
10.00 · 55.6%
Pm
2.00 · 11.1%
Dy
4.00 · 22.2%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-87.8358
eV
Raw total energy
-87.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
27.2697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

La5Dy LaDy4 La2PmDy LaY2

Computed at

2023-01-19 19:38:35.417276

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: agm005153281).

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 agm005153281
data_agm005153281
_cell_length_a     5.52232
_cell_length_b     11.27810
_cell_length_c     10.66486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.17148
_cell_volume       644.00720
_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 0.37731 0.75461 0.00821 1.00000
  La2 La 0.72134 0.44269 0.81798 1.00000
  La3 La 0.50004 0.00008 0.75804 1.00000
  La4 La 0.27890 0.55780 0.69892 1.00000
  La5 La 0.00034 0.00068 0.50808 1.00000
  La6 La 0.62269 0.24539 0.50821 1.00000
  La7 La 0.27866 0.55731 0.31798 1.00000
  La8 La 0.49996 0.99992 0.25804 1.00000
  La9 La 0.72110 0.44220 0.19892 1.00000
  La10 La 0.99966 0.99932 0.00808 1.00000
  Pm1 Pm 0.78616 0.57232 0.50841 1.00000
  Pm2 Pm 0.21384 0.42768 0.00841 1.00000
  Dy1 Dy 0.88735 0.77470 0.75645 1.00000
  Dy2 Dy 0.11281 0.22562 0.75980 1.00000
  Dy3 Dy 0.11265 0.22530 0.25645 1.00000
  Dy4 Dy 0.88719 0.77438 0.25980 1.00000
  Y1 Y 0.60051 0.20102 0.00807 1.00000
  Y2 Y 0.39949 0.79898 0.50807 1.00000
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