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Nd(BePt)2

Alexandria ALEX

Alex-ID: agm014753468 · Space group: C2/c (#15)

Basic Information

Formula
Nd(BePt)2
Alex-ID
agm014753468
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.46
ų
Cell a
5.4965
Å
Cell b
5.6990
Å
Cell c
6.5559
Å
α angle
72.96
°
β angle
65.23
°
γ angle
61.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(BePt)2
Nd
2.00 · 20.0%
Be
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.8187
eV/atom
Corrected total energy
-56.9884
eV
Raw total energy
-56.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
4.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

NdBe2Pt3 Be5Pt NdPt

Computed at

2025-01-22 06:52:09

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: agm014753468).

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 agm014753468
data_agm014753468
_cell_length_a     5.49646
_cell_length_b     5.69898
_cell_length_c     6.55593
_cell_angle_alpha  72.95636
_cell_angle_beta   65.23095
_cell_angle_gamma  61.29527
_cell_volume       162.45959
_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 0.38539 0.74979 0.75064 1.00000
  Nd2 Nd 0.61461 0.25021 0.24936 1.00000
  Be1 Be 0.81052 0.71066 0.96628 1.00000
  Be2 Be 0.01373 0.20933 0.46604 1.00000
  Be3 Be 0.18948 0.28934 0.03372 1.00000
  Be4 Be 0.98627 0.79067 0.53396 1.00000
  Pt1 Pt 0.04652 0.37629 0.73185 1.00000
  Pt2 Pt 0.34630 0.87517 0.23262 1.00000
  Pt3 Pt 0.65370 0.12483 0.76738 1.00000
  Pt4 Pt 0.95348 0.62371 0.26815 1.00000
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