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Y3Tm2UAs6

Alexandria ALEX

Alex-ID: agm036634174 · Space group: C2/m (#12)

Basic Information

Formula
Y3Tm2UAs6
Alex-ID
agm036634174
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.93
ų
Cell a
7.0886
Å
Cell b
7.0886
Å
Cell c
7.0922
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm2UAs6
Y
3.00 · 25.0%
Tm
2.00 · 16.7%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.3978
eV/atom
Corrected total energy
-84.2907
eV
Raw total energy
-84.2907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.9936
Total magnetisation
2.1190
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Y3TmAs4 YTm3As4 YUAs2

Computed at

2025-02-06 21:23:20

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: agm036634174).

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 agm036634174
data_agm036634174
_cell_length_a     7.08863
_cell_length_b     7.08863
_cell_length_c     7.09219
_cell_angle_alpha  80.41153
_cell_angle_beta   99.58847
_cell_angle_gamma  59.97899
_cell_volume       290.92529
_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 0.16749 0.16749 0.50000 1.00000
  Y2 Y 0.83251 0.83251 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33344 0.33344 0.00000 1.00000
  Tm2 Tm 0.66656 0.66656 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41263 0.91830 0.24514 1.00000
  As2 As 0.24926 0.75074 0.75627 1.00000
  As3 As 0.58737 0.08170 0.75486 1.00000
  As4 As 0.08170 0.58737 0.24514 1.00000
  As5 As 0.75074 0.24926 0.24373 1.00000
  As6 As 0.91830 0.41263 0.75486 1.00000
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