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Pm2PrDyMg

Alexandria ALEX

Alex-ID: agm005014601 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm2PrDyMg
Alex-ID
agm005014601
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
323.01
ų
Cell a
5.6275
Å
Cell b
6.7195
Å
Cell c
9.7514
Å
α angle
61.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrDyMg
Pm
4.00 · 40.0%
Pr
2.00 · 20.0%
Dy
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-40.8262
eV
Raw total energy
-40.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
15.9475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Pm2Pr Pm3PrDy4 PmPrMg2 Pm

Computed at

2022-07-04 14:30:29.314151

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: agm005014601).

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 agm005014601
data_agm005014601
_cell_length_a     5.62747
_cell_length_b     6.71954
_cell_length_c     9.75142
_cell_angle_alpha  61.16073
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.00775
_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 0.75000 0.68862 0.85449 1.00000
  Pm2 Pm 0.25000 0.31138 0.14551 1.00000
  Pm3 Pm 0.25000 0.05109 0.57032 1.00000
  Pm4 Pm 0.75000 0.94891 0.42968 1.00000
  Pr1 Pr 0.75000 0.31165 0.64726 1.00000
  Pr2 Pr 0.25000 0.68835 0.35274 1.00000
  Dy1 Dy 0.25000 0.93550 0.94170 1.00000
  Dy2 Dy 0.75000 0.06450 0.05830 1.00000
  Mg1 Mg 0.75000 0.51067 0.24342 1.00000
  Mg2 Mg 0.25000 0.48933 0.75658 1.00000
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