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Zr2CrNi2B2Pt3

Alexandria ALEX

Alex-ID: agm010790800 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zr2CrNi2B2Pt3
Alex-ID
agm010790800
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
274.28
ų
Cell a
3.4460
Å
Cell b
8.7386
Å
Cell c
9.1083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CrNi2B2Pt3
Zr
4.00 · 20.0%
Cr
2.00 · 10.0%
Ni
4.00 · 20.0%
B
4.00 · 20.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
-0.4460
eV/atom
Corrected total energy
-148.7331
eV
Raw total energy
-148.7331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.0190
Total magnetisation
5.2972
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

ZrNiPt2 Zr3(Ni10B3)2 CrB ZrB2

Computed at

2024-06-28 19:17:08.981889

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: agm010790800).

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 agm010790800
data_agm010790800
_cell_length_a     3.44600
_cell_length_b     8.73860
_cell_length_c     9.10830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.28016
_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
  Zr1 Zr 0.50000 0.17917 0.68607 1.00000
  Zr2 Zr 0.50000 0.82083 0.31393 1.00000
  Zr3 Zr 0.50000 0.32083 0.18607 1.00000
  Zr4 Zr 0.50000 0.67917 0.81393 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.71394 0.56488 1.00000
  Ni2 Ni 0.00000 0.28606 0.43512 1.00000
  Ni3 Ni 0.00000 0.78606 0.06488 1.00000
  Ni4 Ni 0.00000 0.21394 0.93512 1.00000
  B1 B 0.50000 0.64625 0.09565 1.00000
  B2 B 0.50000 0.35375 0.90435 1.00000
  B3 B 0.50000 0.85375 0.59565 1.00000
  B4 B 0.50000 0.14625 0.40435 1.00000
  Pt1 Pt 0.00000 0.56701 0.29115 1.00000
  Pt2 Pt 0.00000 0.43299 0.70885 1.00000
  Pt3 Pt 0.00000 0.06701 0.20885 1.00000
  Pt4 Pt 0.00000 0.93299 0.79115 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.00000 0.50000 0.00000 1.00000
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