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EuZr(AsPt)2

Alexandria ALEX

Alex-ID: agm093570925 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
EuZr(AsPt)2
Alex-ID
agm093570925
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
123.27
ų
Cell a
4.2575
Å
Cell b
4.2575
Å
Cell c
7.8522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuZr(AsPt)2
Eu
1.00 · 16.7%
Zr
1.00 · 16.7%
As
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.9833
eV/atom
Corrected total energy
-46.1974
eV
Raw total energy
-46.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3916
Total magnetisation
6.9755
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

EuZrAs2 EuAsPt ZrPt3 As2Pt

Computed at

2025-04-15 15:49:12

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: agm093570925).

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 agm093570925
data_agm093570925
_cell_length_a     4.25754
_cell_length_b     4.25754
_cell_length_c     7.85224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.26585
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.75023 1.00000
  As2 As 0.66667 0.33333 0.24977 1.00000
  Pt1 Pt 0.33333 0.66667 0.29922 1.00000
  Pt2 Pt 0.66667 0.33333 0.70078 1.00000
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