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Pm4Er5Mg2

Alexandria ALEX

Alex-ID: agm003368024 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Er5Mg2
Alex-ID
agm003368024
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
342.33
ų
Cell a
3.4484
Å
Cell b
8.6940
Å
Cell c
11.4458
Å
α angle
93.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er5Mg2
Pm
4.00 · 36.4%
Er
5.00 · 45.5%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
0.0828
eV/atom
Corrected total energy
-44.0956
eV
Raw total energy
-44.0956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.6438
Total magnetisation
-0.0102
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

PmEr2 Pm2Er7 PmMg

Computed at

2022-02-05 08:23:10.413032

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: agm003368024).

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 agm003368024
data_agm003368024
_cell_length_a     3.44836
_cell_length_b     8.69400
_cell_length_c     11.44578
_cell_angle_alpha  93.95247
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.32856
_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 0.50000 0.70784 0.54959 1.00000
  Pm2 Pm 0.50000 0.14798 0.88820 1.00000
  Pm3 Pm 0.50000 0.29216 0.45041 1.00000
  Pm4 Pm 0.50000 0.85202 0.11180 1.00000
  Er1 Er 0.00000 0.57444 0.29139 1.00000
  Er2 Er 0.00000 0.20520 0.16905 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.79480 0.83095 1.00000
  Er5 Er 0.00000 0.42556 0.70861 1.00000
  Mg1 Mg 0.00000 0.05229 0.63099 1.00000
  Mg2 Mg 0.00000 0.94771 0.36901 1.00000
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