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Pm3Y6Mg

Alexandria ALEX

Alex-ID: agm005993859 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3Y6Mg
Alex-ID
agm005993859
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
644.44
ų
Cell a
5.3263
Å
Cell b
10.4411
Å
Cell c
11.6857
Å
α angle
97.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y6Mg
Pm
6.00 · 30.0%
Y
12.00 · 60.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-108.7084
eV
Raw total energy
-108.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_387_spg11

Decomposition

PmYMg2 Y2Mg PmY2

Computed at

2023-09-17 22:37:20

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: agm005993859).

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 agm005993859
data_agm005993859
_cell_length_a     5.32628
_cell_length_b     10.44109
_cell_length_c     11.68573
_cell_angle_alpha  97.41074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       644.44032
_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 0.25000 0.55011 0.40527 1.00000
  Pm2 Pm 0.75000 0.44989 0.59473 1.00000
  Pm3 Pm 0.25000 0.34529 0.78802 1.00000
  Pm4 Pm 0.75000 0.65471 0.21198 1.00000
  Pm5 Pm 0.25000 0.76466 0.02174 1.00000
  Pm6 Pm 0.75000 0.23534 0.97826 1.00000
  Y1 Y 0.25000 0.44785 0.09691 1.00000
  Y2 Y 0.75000 0.55215 0.90309 1.00000
  Y3 Y 0.25000 0.14342 0.16435 1.00000
  Y4 Y 0.75000 0.85658 0.83565 1.00000
  Y5 Y 0.25000 0.67358 0.71069 1.00000
  Y6 Y 0.75000 0.32642 0.28931 1.00000
  Y7 Y 0.25000 0.22387 0.48158 1.00000
  Y8 Y 0.75000 0.77613 0.51842 1.00000
  Y9 Y 0.25000 0.87174 0.32225 1.00000
  Y10 Y 0.75000 0.12826 0.67775 1.00000
  Y11 Y 0.25000 0.03865 0.86590 1.00000
  Y12 Y 0.75000 0.96135 0.13410 1.00000
  Mg1 Mg 0.25000 0.94973 0.59726 1.00000
  Mg2 Mg 0.75000 0.05027 0.40274 1.00000
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