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Y2ErTmAs4

Alexandria ALEX

Alex-ID: agm034458764 · Space group: Imma (#74)

Basic Information

Formula
Y2ErTmAs4
Alex-ID
agm034458764
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
389.28
ų
Cell a
8.1956
Å
Cell b
8.1956
Å
Cell c
8.1956
Å
α angle
120.00
°
β angle
119.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ErTmAs4
Y
4.00 · 25.0%
Er
2.00 · 12.5%
Tm
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.5345
eV/atom
Corrected total energy
-105.6685
eV
Raw total energy
-105.6685
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.9363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y3ErAs4 ErTm3As4

Computed at

2025-01-30 16:55:08

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: agm034458764).

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 agm034458764
data_agm034458764
_cell_length_a     8.19561
_cell_length_b     8.19561
_cell_length_c     8.19561
_cell_angle_alpha  120.00265
_cell_angle_beta   119.98871
_cell_angle_gamma  90.00748
_cell_volume       389.27546
_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 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.25058 0.24859 0.00198 1.00000
  As2 As 0.74661 0.24859 0.49802 1.00000
  As3 As 0.25339 0.75141 0.50198 1.00000
  As4 As 0.74942 0.75141 0.99802 1.00000
  As5 As 0.25102 0.24815 0.49714 1.00000
  As6 As 0.25102 0.75388 0.00286 1.00000
  As7 As 0.74898 0.24612 0.99714 1.00000
  As8 As 0.74898 0.75185 0.50286 1.00000
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