Navigation

HEAS Data Platform · Materials Science Database

PmDyMgSc

Alexandria ALEX

Alex-ID: agm005195390 · Space group: Amm2 (#38)

Basic Information

Formula
PmDyMgSc
Alex-ID
agm005195390
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
115.03
ų
Cell a
3.3680
Å
Cell b
3.4095
Å
Cell c
10.1576
Å
α angle
90.00
°
β angle
99.54
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyMgSc
Pm
1.00 · 25.0%
Dy
1.00 · 25.0%
Mg
1.00 · 25.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
0.0950
eV/atom
Corrected total energy
-16.9006
eV
Raw total energy
-16.9006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.6527
Total magnetisation
0.0488
μB

Additional Information

Prototype ID

ABCD_148_spg38

Decomposition

Pm5DyMg6 PmMg Sc PmDy8

Computed at

2022-07-10 14:25:29.723681

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: agm005195390).

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 agm005195390
data_agm005195390
_cell_length_a     3.36798
_cell_length_b     3.40950
_cell_length_c     10.15764
_cell_angle_alpha  90.00316
_cell_angle_beta   99.54341
_cell_angle_gamma  89.98674
_cell_volume       115.02726
_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
  Pm1 Pm 0.43509 0.92996 0.86884 1.00000
  Dy1 Dy 0.27831 0.43008 0.55709 1.00000
  Mg1 Mg 0.05568 0.42865 0.11175 1.00000
  Sc1 Sc 0.66130 0.92988 0.32308 1.00000
Get direct link