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La4PrDy2Mg

Alexandria ALEX

Alex-ID: agm004863972 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La4PrDy2Mg
Alex-ID
agm004863972
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
553.52
ų
Cell a
9.6253
Å
Cell b
9.6253
Å
Cell c
11.9484
Å
α angle
128.37
°
β angle
128.37
°
γ angle
88.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrDy2Mg
La
8.00 · 50.0%
Pr
2.00 · 12.5%
Dy
4.00 · 25.0%
Mg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3242
eV/atom
Formation energy
0.2900
eV/atom
Corrected total energy
-65.9518
eV
Raw total energy
-65.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.3605
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

La2PrMg3 La5Pr LaDy4 LaPrMg2

Computed at

2023-01-26 10:04:18.015050

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: agm004863972).

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 agm004863972
data_agm004863972
_cell_length_a     9.62525
_cell_length_b     9.62525
_cell_length_c     11.94837
_cell_angle_alpha  128.36605
_cell_angle_beta   128.36609
_cell_angle_gamma  88.41658
_cell_volume       553.51506
_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 0.23934 0.75138 0.99533 1.00000
  La2 La 0.74861 0.26066 0.50467 1.00000
  La3 La 0.25138 0.73933 0.49533 1.00000
  La4 La 0.76067 0.24862 0.00467 1.00000
  La5 La 0.75086 0.74921 0.99161 1.00000
  La6 La 0.75079 0.74914 0.50840 1.00000
  La7 La 0.24921 0.25087 0.49161 1.00000
  La8 La 0.24913 0.25079 0.00840 1.00000
  Pr1 Pr 0.00000 0.50000 0.00001 1.00000
  Pr2 Pr 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.99999 0.00000 1.00000 1.00000
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