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La4PmDy2Mg

Alexandria ALEX

Alex-ID: agm004863987 · Space group: P4/mmm (#123)

Basic Information

Formula
La4PmDy2Mg
Alex-ID
agm004863987
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.25
ų
Cell a
5.8824
Å
Cell b
5.8874
Å
Cell c
9.8222
Å
α angle
53.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PmDy2Mg
La
4.00 · 50.0%
Pm
1.00 · 12.5%
Dy
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-34.9311
eV
Raw total energy
-34.9311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La5Dy LaDy4 La2PmDy La5PmMg6

Computed at

2022-07-17 03:29:01.929104

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: agm004863987).

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 agm004863987
data_agm004863987
_cell_length_a     5.88240
_cell_length_b     5.88736
_cell_length_c     9.82221
_cell_angle_alpha  53.16377
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99958
_cell_volume       272.24863
_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 0.00000 0.73402 0.76613 1.00000
  La2 La 1.00000 0.26598 0.23387 1.00000
  La3 La 0.50000 0.76426 0.23545 1.00000
  La4 La 0.50000 0.23574 0.76455 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
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