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Pm3Y2Mg3

Alexandria ALEX

Alex-ID: agm003328313 · Space group: Immm (#71)

Basic Information

Formula
Pm3Y2Mg3
Alex-ID
agm003328313
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.87
ų
Cell a
3.8122
Å
Cell b
5.5386
Å
Cell c
11.8019
Å
α angle
103.57
°
β angle
99.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y2Mg3
Pm
3.00 · 37.5%
Y
2.00 · 25.0%
Mg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-32.5327
eV
Raw total energy
-32.5326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4822
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Pm5Y PmYMg2 PmY2

Computed at

2022-01-22 21:17:20.412300

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: agm003328313).

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 agm003328313
data_agm003328313
_cell_length_a     3.81223
_cell_length_b     5.53861
_cell_length_c     11.80187
_cell_angle_alpha  103.57097
_cell_angle_beta   99.29453
_cell_angle_gamma  90.00000
_cell_volume       238.86577
_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 0.62482 0.62482 0.24964 1.00000
  Pm2 Pm 0.37518 0.37518 0.75036 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.73520 0.23520 0.47039 1.00000
  Y2 Y 0.26480 0.76480 0.52961 1.00000
  Mg1 Mg 0.11849 0.11849 0.23697 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.88151 0.88151 0.76303 1.00000
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