Navigation

HEAS Data Platform · Materials Science Database

La2Pm3Dy7

Alexandria ALEX

Alex-ID: agm005608089 · Space group: P2/m (#10)

Basic Information

Formula
La2Pm3Dy7
Alex-ID
agm005608089
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
400.39
ų
Cell a
3.5549
Å
Cell b
6.4048
Å
Cell c
18.1415
Å
α angle
75.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Dy7
La
2.00 · 16.7%
Pm
3.00 · 25.0%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
0.0865
eV/atom
Corrected total energy
-55.2944
eV
Raw total energy
-55.2944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
18.6848
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Pm3Dy5 LaPm LaDy4

Computed at

2023-06-13 09:19:58.798700

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: agm005608089).

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 agm005608089
data_agm005608089
_cell_length_a     3.55492
_cell_length_b     6.40481
_cell_length_c     18.14153
_cell_angle_alpha  75.77426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.39099
_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 0.50000 0.61739 0.32705 1.00000
  La2 La 0.50000 0.38261 0.67295 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.11379 0.34124 1.00000
  Pm3 Pm 0.00000 0.88621 0.65876 1.00000
  Dy1 Dy 0.50000 0.24447 0.49976 1.00000
  Dy2 Dy 0.50000 0.75553 0.50024 1.00000
  Dy3 Dy 0.00000 0.56362 0.16229 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.00000 0.43638 0.83771 1.00000
  Dy6 Dy 0.50000 0.93706 0.83574 1.00000
  Dy7 Dy 0.50000 0.06294 0.16426 1.00000
Get direct link