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YTmAu

Alexandria ALEX

Alex-ID: agm005677382 · Space group: P2_1/m (#11)

Basic Information

Formula
YTmAu
Alex-ID
agm005677382
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
472.31
ų
Cell a
4.8875
Å
Cell b
7.2943
Å
Cell c
13.2560
Å
α angle
88.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmAu
Y
6.00 · 33.3%
Tm
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.6421
eV/atom
Corrected total energy
-96.8295
eV
Raw total energy
-96.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

YTmAu

Computed at

2023-06-18 15:20:36.463238

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: agm005677382).

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 agm005677382
data_agm005677382
_cell_length_a     4.88747
_cell_length_b     7.29427
_cell_length_c     13.25601
_cell_angle_alpha  88.05587
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.31158
_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 0.75000 0.52098 0.37676 1.00000
  Y2 Y 0.25000 0.00045 0.71672 1.00000
  Y3 Y 0.75000 0.99955 0.28328 1.00000
  Y4 Y 0.75000 0.62331 0.08386 1.00000
  Y5 Y 0.25000 0.47902 0.62324 1.00000
  Y6 Y 0.25000 0.37669 0.91614 1.00000
  Tm1 Tm 0.25000 0.96377 0.08630 1.00000
  Tm2 Tm 0.25000 0.85985 0.45513 1.00000
  Tm3 Tm 0.75000 0.65722 0.78392 1.00000
  Tm4 Tm 0.75000 0.14015 0.54487 1.00000
  Tm5 Tm 0.25000 0.34278 0.21608 1.00000
  Tm6 Tm 0.75000 0.03623 0.91370 1.00000
  Au1 Au 0.25000 0.77433 0.90312 1.00000
  Au2 Au 0.75000 0.27881 0.74452 1.00000
  Au3 Au 0.75000 0.74480 0.56714 1.00000
  Au4 Au 0.75000 0.22567 0.09688 1.00000
  Au5 Au 0.25000 0.25520 0.43286 1.00000
  Au6 Au 0.25000 0.72119 0.25548 1.00000
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