Navigation

HEAS Data Platform · Materials Science Database

YErP2

Alexandria ALEX

Alex-ID: agm074954822 · Space group: Amm2 (#38)

Basic Information

Formula
YErP2
Alex-ID
agm074954822
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
269.30
ų
Cell a
8.9222
Å
Cell b
8.9222
Å
Cell c
5.6417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErP2
Y
3.00 · 25.0%
Er
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.6229
eV/atom
Corrected total energy
-85.0120
eV
Raw total energy
-85.0120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
1.4582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12380_spg38

Decomposition

Y3ErP4 YEr3P4

Computed at

2025-01-15 23:28:21

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: agm074954822).

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 agm074954822
data_agm074954822
_cell_length_a     8.92225
_cell_length_b     8.92225
_cell_length_c     5.64170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15659
_cell_volume       269.30337
_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
  Y1 Y 0.41566 0.58434 0.00000 1.00000
  Y2 Y 0.58249 0.41751 0.50000 1.00000
  Y3 Y 0.91582 0.08418 0.50000 1.00000
  Er1 Er 0.24891 0.75109 0.50000 1.00000
  Er2 Er 0.74923 0.25077 0.00000 1.00000
  Er3 Er 0.08261 0.91739 0.00000 1.00000
  P1 P 0.24829 0.75171 0.00000 1.00000
  P2 P 0.74915 0.25085 0.50000 1.00000
  P3 P 0.08321 0.91679 0.50000 1.00000
  P4 P 0.58331 0.41669 0.00000 1.00000
  P5 P 0.41483 0.58517 0.50000 1.00000
  P6 P 0.91593 0.08407 0.00000 1.00000
Get direct link