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YErAs2

Alexandria ALEX

Alex-ID: agm076560151 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
YErAs2
Alex-ID
agm076560151
Elements
3
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
586.26
ų
Cell a
7.1051
Å
Cell b
8.2054
Å
Cell c
10.8595
Å
α angle
100.87
°
β angle
109.10
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErAs2
Y
6.00 · 25.0%
Er
6.00 · 25.0%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.5367
eV/atom
Corrected total energy
-158.8307
eV
Raw total energy
-158.8307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
3.0639
Total magnetisation
0.0425
μB

Additional Information

Prototype ID

ABC2_12384_spg1

Decomposition

Y3ErAs4 YEr3As4

Computed at

2025-01-14 06:47:17

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: agm076560151).

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 agm076560151
data_agm076560151
_cell_length_a     7.10509
_cell_length_b     8.20535
_cell_length_c     10.85952
_cell_angle_alpha  100.86642
_cell_angle_beta   109.09572
_cell_angle_gamma  89.97928
_cell_volume       586.25919
_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 0.33287 0.10437 0.33394 1.00000
  Y2 Y 0.16728 0.18753 0.66708 1.00000
  Y3 Y 0.50106 0.52077 0.99979 1.00000
  Y4 Y 0.66615 0.43767 0.66630 1.00000
  Y5 Y 0.83368 0.85384 0.33270 1.00000
  Y6 Y 0.49904 0.02082 0.00023 1.00000
  Er1 Er 0.66703 0.93712 0.66606 1.00000
  Er2 Er 0.83282 0.35431 0.33298 1.00000
  Er3 Er 0.99907 0.77083 0.00019 1.00000
  Er4 Er 0.33387 0.60416 0.33373 1.00000
  Er5 Er 0.16612 0.68774 0.66723 1.00000
  Er6 Er 0.00103 0.27082 0.99980 1.00000
  As1 As 0.75026 0.64578 0.49965 1.00000
  As2 As 0.91673 0.06365 0.16579 1.00000
  As3 As 0.41647 0.31386 0.16755 1.00000
  As4 As 0.24741 0.39810 0.49955 1.00000
  As5 As 0.08314 0.48056 0.83421 1.00000
  As6 As 0.58334 0.73033 0.83248 1.00000
  As7 As 0.25182 0.89373 0.50110 1.00000
  As8 As 0.58602 0.22776 0.83321 1.00000
  As9 As 0.08091 0.97803 0.83343 1.00000
  As10 As 0.75035 0.14579 0.49969 1.00000
  As11 As 0.41423 0.81132 0.16678 1.00000
  As12 As 0.91931 0.56110 0.16654 1.00000
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