Navigation

HEAS Data Platform · Materials Science Database

LaPm5Dy2Sc

Alexandria ALEX

Alex-ID: agm005146789 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaPm5Dy2Sc
Alex-ID
agm005146789
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
599.24
ų
Cell a
5.6797
Å
Cell b
10.4208
Å
Cell c
10.5226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm5Dy2Sc
La
2.00 · 11.1%
Pm
10.00 · 55.6%
Dy
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1646
eV/atom
Corrected total energy
-85.4756
eV
Raw total energy
-85.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
28.1519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm3Dy5 LaPm Sc Pm

Computed at

2023-01-19 13:54:11.530264

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: agm005146789).

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 agm005146789
data_agm005146789
_cell_length_a     5.67974
_cell_length_b     10.42084
_cell_length_c     10.52264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.81417
_cell_volume       599.23768
_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 0.58651 0.17302 0.95658 1.00000
  La2 La 0.41349 0.82698 0.45658 1.00000
  Pm1 Pm 0.37472 0.74944 0.01879 1.00000
  Pm2 Pm 0.72280 0.44560 0.82163 1.00000
  Pm3 Pm 0.48438 0.96876 0.74159 1.00000
  Pm4 Pm 0.29712 0.59425 0.70580 1.00000
  Pm5 Pm 0.98186 0.96373 0.51902 1.00000
  Pm6 Pm 0.62528 0.25056 0.51879 1.00000
  Pm7 Pm 0.27720 0.55440 0.32163 1.00000
  Pm8 Pm 0.51562 0.03124 0.24159 1.00000
  Pm9 Pm 0.70288 0.40575 0.20580 1.00000
  Pm10 Pm 0.01814 0.03627 0.01902 1.00000
  Dy1 Dy 0.88754 0.77507 0.81277 1.00000
  Dy2 Dy 0.11530 0.23060 0.73452 1.00000
  Dy3 Dy 0.11246 0.22493 0.31277 1.00000
  Dy4 Dy 0.88470 0.76940 0.23452 1.00000
  Sc1 Sc 0.80418 0.60837 0.51326 1.00000
  Sc2 Sc 0.19582 0.39163 0.01326 1.00000
Get direct link