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NdErPt

Alexandria ALEX

Alex-ID: agm003600599 · Space group: C2/m (#12)

Basic Information

Formula
NdErPt
Alex-ID
agm003600599
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.17
ų
Cell a
4.7494
Å
Cell b
4.7472
Å
Cell c
7.1641
Å
α angle
92.76
°
β angle
92.58
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErPt
Nd
2.00 · 33.3%
Er
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.8422
eV/atom
Corrected total energy
-35.8998
eV
Raw total energy
-35.8998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
7.2817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4852_spg12

Decomposition

NdErPt

Computed at

2022-03-08 03:05:32.233914

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: agm003600599).

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 agm003600599
data_agm003600599
_cell_length_a     4.74936
_cell_length_b     4.74722
_cell_length_c     7.16409
_cell_angle_alpha  92.76479
_cell_angle_beta   92.57650
_cell_angle_gamma  90.12952
_cell_volume       161.17078
_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
  Nd1 Nd 0.82004 0.87342 0.53930 1.00000
  Nd2 Nd 0.30684 0.35927 0.29991 1.00000
  Er1 Er 0.80891 0.37162 0.91969 1.00000
  Er2 Er 0.31837 0.86142 0.91949 1.00000
  Pt1 Pt 0.84114 0.89590 0.14381 1.00000
  Pt2 Pt 0.28622 0.33720 0.69542 1.00000
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