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ErZn3Pt2

Alexandria ALEX

Alex-ID: agm005806875 · Space group: C2/m (#12)

Basic Information

Formula
ErZn3Pt2
Alex-ID
agm005806875
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.33
ų
Cell a
3.8827
Å
Cell b
8.8234
Å
Cell c
9.6760
Å
α angle
98.83
°
β angle
90.00
°
γ angle
102.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZn3Pt2
Er
3.00 · 16.7%
Zn
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-73.6548
eV
Raw total energy
-73.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Er2Zn3Pt4 ErZnPt Zn3Pt

Computed at

2023-08-25 12:02:17.621323

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: agm005806875).

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 agm005806875
data_agm005806875
_cell_length_a     3.88275
_cell_length_b     8.82337
_cell_length_c     9.67597
_cell_angle_alpha  98.83181
_cell_angle_beta   90.00000
_cell_angle_gamma  102.71058
_cell_volume       319.33452
_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
  Er1 Er 0.15636 0.31271 0.72106 1.00000
  Er2 Er 0.84364 0.68729 0.27894 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.05738 0.11476 0.34656 1.00000
  Zn2 Zn 0.94262 0.88524 0.65344 1.00000
  Zn3 Zn 0.21902 0.43804 0.38459 1.00000
  Zn4 Zn 0.78098 0.56196 0.61541 1.00000
  Zn5 Zn 0.63695 0.27390 0.21337 1.00000
  Zn6 Zn 0.36305 0.72610 0.78663 1.00000
  Zn7 Zn 0.50000 0.00000 0.50000 1.00000
  Zn8 Zn 0.35258 0.70516 0.04195 1.00000
  Zn9 Zn 0.64742 0.29484 0.95805 1.00000
  Pt1 Pt 0.21491 0.42982 0.11160 1.00000
  Pt2 Pt 0.78509 0.57018 0.88840 1.00000
  Pt3 Pt 0.47536 0.95071 0.22138 1.00000
  Pt4 Pt 0.52464 0.04929 0.77862 1.00000
  Pt5 Pt 0.35892 0.71785 0.51374 1.00000
  Pt6 Pt 0.64108 0.28215 0.48626 1.00000
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