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Pm2PrErIn2

Alexandria ALEX

Alex-ID: agm048109735 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pm2PrErIn2
Alex-ID
agm048109735
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
364.17
ų
Cell a
5.3055
Å
Cell b
6.8249
Å
Cell c
10.0573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrErIn2
Pm
4.00 · 33.3%
Pr
2.00 · 16.7%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-52.8270
eV
Raw total energy
-52.8270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
12.4275
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Pr4ErIn3 Er2In Pm5PrIn2 Pm5In3

Computed at

2025-02-05 10:43:06

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: agm048109735).

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 agm048109735
data_agm048109735
_cell_length_a     5.30555
_cell_length_b     6.82489
_cell_length_c     10.05727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.17176
_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 0.04014 0.96586 1.00000
  Pm2 Pm 0.00000 0.31209 0.81804 1.00000
  Pm3 Pm 0.50000 0.54014 0.03414 1.00000
  Pm4 Pm 0.00000 0.81209 0.18196 1.00000
  Pr1 Pr 0.50000 0.20235 0.32782 1.00000
  Pr2 Pr 0.50000 0.70235 0.67218 1.00000
  Er1 Er 0.00000 0.97944 0.53771 1.00000
  Er2 Er 0.00000 0.47944 0.46229 1.00000
  In1 In 0.00000 0.29699 0.14432 1.00000
  In2 In 0.50000 0.21573 0.64678 1.00000
  In3 In 0.00000 0.79699 0.85568 1.00000
  In4 In 0.50000 0.71573 0.35322 1.00000
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