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Pr2NdErIn2

Alexandria ALEX

Alex-ID: agm045786157 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pr2NdErIn2
Alex-ID
agm045786157
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
369.85
ų
Cell a
5.3268
Å
Cell b
6.8494
Å
Cell c
10.1368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdErIn2
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.3330
eV/atom
Corrected total energy
-52.8809
eV
Raw total energy
-52.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
12.6178
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Er2In Pr5NdIn2 PrNd5In2 Pr4ErIn3

Computed at

2025-02-02 06:19:04

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: agm045786157).

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 agm045786157
data_agm045786157
_cell_length_a     5.32684
_cell_length_b     6.84941
_cell_length_c     10.13676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.84656
_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
  Pr1 Pr 0.50000 0.04271 0.46464 1.00000
  Pr2 Pr 0.00000 0.31312 0.31660 1.00000
  Pr3 Pr 0.50000 0.54271 0.53536 1.00000
  Pr4 Pr 0.00000 0.81312 0.68340 1.00000
  Nd1 Nd 0.50000 0.20175 0.82815 1.00000
  Nd2 Nd 0.50000 0.70175 0.17185 1.00000
  Er1 Er 0.00000 0.97584 0.03812 1.00000
  Er2 Er 0.00000 0.47584 0.96188 1.00000
  In1 In 0.00000 0.29687 0.64841 1.00000
  In2 In 0.50000 0.21497 0.14167 1.00000
  In3 In 0.00000 0.79687 0.35159 1.00000
  In4 In 0.50000 0.71497 0.85833 1.00000
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