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Pm3(Er2In)2

Alexandria ALEX

Alex-ID: agm003333288 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Er2In)2
Alex-ID
agm003333288
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.97
ų
Cell a
4.9479
Å
Cell b
7.6193
Å
Cell c
7.9610
Å
α angle
107.88
°
β angle
108.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Er2In)2
Pm
3.00 · 33.3%
Er
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-39.4775
eV
Raw total energy
-39.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Pm2Er7 Er2In Pm5ErIn2

Computed at

2022-01-29 15:52:18.788745

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: agm003333288).

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 agm003333288
data_agm003333288
_cell_length_a     4.94790
_cell_length_b     7.61928
_cell_length_c     7.96098
_cell_angle_alpha  107.88361
_cell_angle_beta   108.10501
_cell_angle_gamma  90.00000
_cell_volume       269.96683
_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 0.88519 0.32597 0.77038 1.00000
  Pm2 Pm 0.11481 0.67403 0.22962 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.55835 0.33050 0.11671 1.00000
  Er2 Er 0.77913 0.68381 0.55827 1.00000
  Er3 Er 0.44165 0.66950 0.88329 1.00000
  Er4 Er 0.22087 0.31619 0.44173 1.00000
  In1 In 0.34008 0.99983 0.68016 1.00000
  In2 In 0.65992 0.00017 0.31984 1.00000
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