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YTm3As4

Alexandria ALEX

Alex-ID: agm017170373 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YTm3As4
Alex-ID
agm017170373
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.94
ų
Cell a
7.0653
Å
Cell b
7.0653
Å
Cell c
7.0653
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3As4
Y
1.00 · 12.5%
Tm
3.00 · 37.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5166
eV/atom
Corrected total energy
-50.6086
eV
Raw total energy
-50.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.2174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_220_spg8

Decomposition

YTm3As4

Computed at

2025-02-28 10:21:52

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: agm017170373).

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 agm017170373
data_agm017170373
_cell_length_a     7.06534
_cell_length_b     7.06534
_cell_length_c     7.06534
_cell_angle_alpha  131.81798
_cell_angle_beta   131.81798
_cell_angle_gamma  70.51666
_cell_volume       191.93970
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.75171 0.75171 0.00000 1.00000
  As4 As 0.24829 0.24829 0.00000 1.00000
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