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HEAS Data Platform · Materials Science Database

YEr2TmAs4

Alexandria ALEX

Alex-ID: agm039840407 · Space group: Imma (#74)

Basic Information

Formula
YEr2TmAs4
Alex-ID
agm039840407
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
386.28
ų
Cell a
8.1748
Å
Cell b
8.1748
Å
Cell c
8.1748
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2TmAs4
Y
2.00 · 12.5%
Er
4.00 · 25.0%
Tm
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5247
eV/atom
Corrected total energy
-101.7117
eV
Raw total energy
-101.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.9747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Y3ErAs4 ErTmAs2 Er3TmAs4

Computed at

2025-02-04 07:23:41

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: agm039840407).

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 agm039840407
data_agm039840407
_cell_length_a     8.17480
_cell_length_b     8.17480
_cell_length_c     8.17480
_cell_angle_alpha  120.00339
_cell_angle_beta   120.00068
_cell_angle_gamma  89.99647
_cell_volume       386.28123
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  As1 As 0.74842 0.25040 0.49801 1.00000
  As2 As 0.25239 0.25040 0.00199 1.00000
  As3 As 0.74761 0.74960 0.99801 1.00000
  As4 As 0.25158 0.74960 0.50199 1.00000
  As5 As 0.25098 0.25184 0.50085 1.00000
  As6 As 0.25098 0.75013 0.99915 1.00000
  As7 As 0.74902 0.24987 0.00085 1.00000
  As8 As 0.74902 0.74816 0.49915 1.00000
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