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Pm5Nd2YIn

Alexandria ALEX

Alex-ID: agm005152886 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pm5Nd2YIn
Alex-ID
agm005152886
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
607.86
ų
Cell a
5.5356
Å
Cell b
10.4317
Å
Cell c
10.9177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd2YIn
Pm
10.00 · 55.6%
Nd
4.00 · 22.2%
Y
2.00 · 11.1%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-85.3167
eV
Raw total energy
-85.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
25.9549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm5NdIn2 Pm2Nd Y2In Pm

Computed at

2023-01-19 18:18:29.003120

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: agm005152886).

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 agm005152886
data_agm005152886
_cell_length_a     5.53561
_cell_length_b     10.43170
_cell_length_c     10.91770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.38635
_cell_volume       607.85522
_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 0.38267 0.76534 0.00810 1.00000
  Pm2 Pm 0.70947 0.41895 0.80795 1.00000
  Pm3 Pm 0.50014 0.00027 0.75817 1.00000
  Pm4 Pm 0.29072 0.58145 0.70884 1.00000
  Pm5 Pm 0.98607 0.97215 0.50813 1.00000
  Pm6 Pm 0.61733 0.23466 0.50810 1.00000
  Pm7 Pm 0.29053 0.58105 0.30795 1.00000
  Pm8 Pm 0.49986 0.99973 0.25817 1.00000
  Pm9 Pm 0.70928 0.41855 0.20884 1.00000
  Pm10 Pm 0.01393 0.02785 0.00813 1.00000
  Nd1 Nd 0.88370 0.76740 0.80376 1.00000
  Nd2 Nd 0.11656 0.23312 0.71238 1.00000
  Nd3 Nd 0.11630 0.23260 0.30376 1.00000
  Nd4 Nd 0.88344 0.76688 0.21238 1.00000
  Y1 Y 0.79855 0.59710 0.50837 1.00000
  Y2 Y 0.20145 0.40290 0.00837 1.00000
  In1 In 0.59456 0.18912 0.00826 1.00000
  In2 In 0.40544 0.81088 0.50826 1.00000
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