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Pm5Er6Mg

Alexandria ALEX

Alex-ID: agm006134263 · Space group: Immm (#71)

Basic Information

Formula
Pm5Er6Mg
Alex-ID
agm006134263
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.90
ų
Cell a
5.4617
Å
Cell b
8.3266
Å
Cell c
9.7466
Å
α angle
115.31
°
β angle
106.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Er6Mg
Mg
1.00 · 8.3%
Er
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
0.0410
eV/atom
Corrected total energy
-52.2327
eV
Raw total energy
-52.2327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1611
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PmEr2 Pm PmMg

Computed at

2023-09-01 07:02:11.755959

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: agm006134263).

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 agm006134263
data_agm006134263
_cell_length_a     5.46166
_cell_length_b     8.32660
_cell_length_c     9.74661
_cell_angle_alpha  115.31347
_cell_angle_beta   106.29728
_cell_angle_gamma  89.99646
_cell_volume       380.89596
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.84770 0.62688 0.69446 1.00000
  Er2 Er 0.84784 0.06774 0.69490 1.00000
  Er3 Er 0.49996 0.78699 0.99986 1.00000
  Er4 Er 0.50004 0.21301 0.00014 1.00000
  Er5 Er 0.15216 0.93226 0.30510 1.00000
  Er6 Er 0.15230 0.37312 0.30554 1.00000
  Pm1 Pm 0.69097 0.19103 0.38285 1.00000
  Pm2 Pm 0.33772 0.33731 0.67515 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66228 0.66269 0.32485 1.00000
  Pm5 Pm 0.30903 0.80897 0.61715 1.00000
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