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Er3Zn2(CuP2)2

Alexandria ALEX

Alex-ID: agm002232628 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Er3Zn2(CuP2)2
Alex-ID
agm002232628
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
194.36
ų
Cell a
3.9446
Å
Cell b
3.9446
Å
Cell c
14.4234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn2(CuP2)2
P
4.00 · 36.4%
Zn
2.00 · 18.2%
Cu
2.00 · 18.2%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.8098
eV/atom
Corrected total energy
-55.1120
eV
Raw total energy
-55.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

ErZnCuP2 Zn8Cu5 ErP Cu

Computed at

2018-07-16 00:31:31

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: agm002232628).

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 agm002232628
data_agm002232628
_cell_length_a     3.94457
_cell_length_b     3.94457
_cell_length_c     14.42338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       194.35602
_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
  P1 P 0.66667 0.33333 0.13661 1.00000
  P2 P 0.33333 0.66667 0.86344 1.00000
  P3 P 0.66667 0.33333 0.61326 1.00000
  P4 P 0.33333 0.66667 0.38677 1.00000
  Zn1 Zn 0.66667 0.33333 0.43557 1.00000
  Zn2 Zn 0.33333 0.66667 0.56445 1.00000
  Cu1 Cu 0.66667 0.33333 0.86728 1.00000
  Cu2 Cu 0.33333 0.66667 0.13276 1.00000
  Er1 Er 0.00000 0.00000 0.73363 1.00000
  Er2 Er 0.00000 0.00000 0.00002 1.00000
  Er3 Er 0.00000 0.00000 0.26641 1.00000
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