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NdTiBePt2

Alexandria ALEX

Alex-ID: agm005017409 · Space group: I-4m2 (#119)

Basic Information

Formula
NdTiBePt2
Alex-ID
agm005017409
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.96
ų
Cell a
3.9642
Å
Cell b
3.9642
Å
Cell c
6.5460
Å
α angle
107.63
°
β angle
107.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTiBePt2
Nd
1.00 · 20.0%
Ti
1.00 · 20.0%
Be
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.7917
eV/atom
Corrected total energy
-32.5282
eV
Raw total energy
-32.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5748
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

TiBePt NdPt

Computed at

2022-07-03 23:08:05.385342

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: agm005017409).

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 agm005017409
data_agm005017409
_cell_length_a     3.96416
_cell_length_b     3.96416
_cell_length_c     6.54602
_cell_angle_alpha  107.62533
_cell_angle_beta   107.62533
_cell_angle_gamma  90.00000
_cell_volume       92.95941
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61886 0.61886 0.23772 1.00000
  Pt2 Pt 0.38114 0.38114 0.76228 1.00000
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