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Nd2DyBe2Pt7

Alexandria ALEX

Alex-ID: agm034709211 · Space group: C2/m (#12)

Basic Information

Formula
Nd2DyBe2Pt7
Alex-ID
agm034709211
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.89
ų
Cell a
4.0752
Å
Cell b
4.0752
Å
Cell c
13.2591
Å
α angle
84.13
°
β angle
84.13
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyBe2Pt7
Nd
2.00 · 16.7%
Dy
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.9760
eV/atom
Corrected total energy
-75.9293
eV
Raw total energy
-75.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Nd3Be2Pt7 NdBe2Pt3 DyPt2

Computed at

2024-09-13 11:03:19.284550

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: agm034709211).

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 agm034709211
data_agm034709211
_cell_length_a     4.07520
_cell_length_b     4.07520
_cell_length_c     13.25905
_cell_angle_alpha  84.13254
_cell_angle_beta   84.13254
_cell_angle_gamma  89.63361
_cell_volume       217.89342
_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 0.10640 0.10640 0.15192 1.00000
  Nd2 Nd 0.89360 0.89360 0.84808 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.41740 0.41740 0.74921 1.00000
  Be2 Be 0.58260 0.58260 0.25079 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.63323 0.63323 0.07690 1.00000
  Pt3 Pt 0.36677 0.36677 0.92310 1.00000
  Pt4 Pt 0.55296 0.05398 0.33531 1.00000
  Pt5 Pt 0.05398 0.55296 0.33531 1.00000
  Pt6 Pt 0.94602 0.44704 0.66469 1.00000
  Pt7 Pt 0.44704 0.94602 0.66469 1.00000
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