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TaBPt2

Alexandria ALEX

Alex-ID: agm002256341 · Space group: P1 (#1)

Basic Information

Formula
TaBPt2
Alex-ID
agm002256341
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.48
ų
Cell a
4.7853
Å
Cell b
4.8274
Å
Cell c
9.2114
Å
α angle
110.54
°
β angle
89.00
°
γ angle
118.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBPt2
B
3.00 · 25.0%
Pt
6.00 · 50.0%
Ta
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
-0.4104
eV/atom
Corrected total energy
-97.0429
eV
Raw total energy
-97.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_944_spg1

Decomposition

TaB2 BPt2 TaPt3

Computed at

2019-01-04 17:54:57

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: agm002256341).

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 agm002256341
data_agm002256341
_cell_length_a     4.78525
_cell_length_b     4.82735
_cell_length_c     9.21143
_cell_angle_alpha  110.54079
_cell_angle_beta   88.99741
_cell_angle_gamma  118.86831
_cell_volume       171.47558
_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
  B1 B 0.06977 0.54483 0.49420 1.00000
  B2 B 0.44671 0.04414 0.17057 1.00000
  B3 B 0.44254 0.47698 0.83149 1.00000
  Pt1 Pt 0.75758 0.98934 0.00053 1.00000
  Pt2 Pt 0.79319 0.61289 0.68132 1.00000
  Pt3 Pt 0.14211 0.69518 0.27535 1.00000
  Pt4 Pt 0.07044 0.19790 0.62355 1.00000
  Pt5 Pt 0.82003 0.05409 0.31336 1.00000
  Pt6 Pt 0.42778 0.34696 0.04409 1.00000
  Ta1 Ta 0.46301 0.95025 0.71890 1.00000
  Ta2 Ta 0.04257 0.58381 0.95385 1.00000
  Ta3 Ta 0.52428 0.50363 0.39279 1.00000
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