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Pm2Er3In2

Alexandria ALEX

Alex-ID: agm003306129 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Er3In2
Alex-ID
agm003306129
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.03
ų
Cell a
5.4193
Å
Cell b
5.4111
Å
Cell c
8.6651
Å
α angle
108.26
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er3In2
Pm
2.00 · 28.6%
Er
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-30.5451
eV
Raw total energy
-30.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Pm2Er7 Er2In Pm5ErIn2

Computed at

2022-02-03 16:36:35.400411

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: agm003306129).

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 agm003306129
data_agm003306129
_cell_length_a     5.41929
_cell_length_b     5.41106
_cell_length_c     8.66513
_cell_angle_alpha  108.25845
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05034
_cell_volume       205.02957
_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 0.92280 0.84560 0.26884 1.00000
  Pm2 Pm 0.07720 0.15440 0.73116 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.65240 0.30480 0.45693 1.00000
  Er3 Er 0.34760 0.69520 0.54307 1.00000
  In1 In 0.78266 0.56532 0.84800 1.00000
  In2 In 0.21734 0.43468 0.15200 1.00000
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