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Eu2CuAs2

Alexandria ALEX

Alex-ID: agm077816705 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Eu2CuAs2
Alex-ID
agm077816705
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
240.98
ų
Cell a
4.2505
Å
Cell b
4.2505
Å
Cell c
15.4017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2CuAs2
Eu
4.00 · 40.0%
Cu
2.00 · 20.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9599
eV/atom
Corrected total energy
-77.6511
eV
Raw total energy
-77.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.2056
Total magnetisation
26.3388
μB

Additional Information

Prototype ID

AB2C2_107_spg194

Decomposition

Eu2CuAs2

Computed at

2025-01-09 06:35:55

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: agm077816705).

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 agm077816705
data_agm077816705
_cell_length_a     4.25049
_cell_length_b     4.25049
_cell_length_c     15.40170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.97765
_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 0.33333 0.66667 0.11172 1.00000
  Eu2 Eu 0.66667 0.33333 0.88828 1.00000
  Eu3 Eu 0.66667 0.33333 0.61172 1.00000
  Eu4 Eu 0.33333 0.66667 0.38828 1.00000
  Cu1 Cu 0.00000 0.00000 0.25000 1.00000
  Cu2 Cu 0.00000 0.00000 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.33333 0.66667 0.75000 1.00000
  As4 As 0.66667 0.33333 0.25000 1.00000
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