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BaNd(AsPt2)2

Alexandria ALEX

Alex-ID: agm004772437 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaNd(AsPt2)2
Alex-ID
agm004772437
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.69
ų
Cell a
4.1419
Å
Cell b
4.1419
Å
Cell c
10.8244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNd(AsPt2)2
Ba
1.00 · 12.5%
Nd
1.00 · 12.5%
As
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-0.7143
eV/atom
Corrected total energy
-46.0606
eV
Raw total energy
-46.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

Nd2Pt7 BaAsPt BaNd(AsPt)2 Ba(As3Pt2)2

Computed at

2022-07-12 10:49:24.791510

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: agm004772437).

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 agm004772437
data_agm004772437
_cell_length_a     4.14188
_cell_length_b     4.14188
_cell_length_c     10.82442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.69480
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.33048 1.00000
  As2 As 0.50000 0.50000 0.66952 1.00000
  Pt1 Pt 0.00000 0.50000 0.20446 1.00000
  Pt2 Pt 0.50000 0.00000 0.79554 1.00000
  Pt3 Pt 0.50000 0.00000 0.20446 1.00000
  Pt4 Pt 0.00000 0.50000 0.79554 1.00000
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