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PmYCu4

Alexandria ALEX

Alex-ID: agm005759859 · Space group: Imm2 (#44)

Basic Information

Formula
PmYCu4
Alex-ID
agm005759859
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
111.26
ų
Cell a
4.3213
Å
Cell b
5.5190
Å
Cell c
5.5190
Å
α angle
78.35
°
β angle
66.95
°
γ angle
66.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYCu4
Pm
1.00 · 16.7%
Y
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-29.0627
eV
Raw total energy
-29.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
3.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1388_spg71

Decomposition

PmCu2 YCu2

Computed at

2023-07-28 03:37:44.650148

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: agm005759859).

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 agm005759859
data_agm005759859
_cell_length_a     4.32128
_cell_length_b     5.51897
_cell_length_c     5.51896
_cell_angle_alpha  78.35377
_cell_angle_beta   66.95252
_cell_angle_gamma  66.95251
_cell_volume       111.26475
_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
  Pm1 Pm 0.54380 0.45620 0.45620 1.00000
  Y1 Y 0.45955 0.04045 0.04045 1.00000
  Cu1 Cu 0.16399 0.63976 0.03227 1.00000
  Cu2 Cu 0.83434 0.86523 0.46610 1.00000
  Cu3 Cu 0.83434 0.46610 0.86523 1.00000
  Cu4 Cu 0.16399 0.03227 0.63976 1.00000
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