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PmNd2ErIn2

Alexandria ALEX

Alex-ID: agm094882743 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PmNd2ErIn2
Alex-ID
agm094882743
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.63
ų
Cell a
5.5011
Å
Cell b
5.5011
Å
Cell c
6.8922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2ErIn2
Pm
1.00 · 16.7%
Nd
2.00 · 33.3%
Er
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.3303
eV/atom
Corrected total energy
-26.3794
eV
Raw total energy
-26.3794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
8.1239
Total magnetisation
0.7967
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

PmNd2In3 Er2In PmNd5In2 Pm5In3

Computed at

2025-04-14 10:41:14

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: agm094882743).

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 agm094882743
data_agm094882743
_cell_length_a     5.50106
_cell_length_b     5.50106
_cell_length_c     6.89216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.62567
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33333 0.66667 0.25469 1.00000
  Nd2 Nd 0.66667 0.33333 0.74531 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.74730 1.00000
  In2 In 0.66667 0.33333 0.25270 1.00000
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