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Y3Tm3Ga4

Alexandria ALEX

Alex-ID: agm005685072 · Space group: Amm2 (#38)

Basic Information

Formula
Y3Tm3Ga4
Alex-ID
agm005685072
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
248.82
ų
Cell a
4.2711
Å
Cell b
7.6326
Å
Cell c
7.6326
Å
α angle
89.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm3Ga4
Y
3.00 · 30.0%
Tm
3.00 · 30.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-50.3844
eV
Raw total energy
-50.3844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
10.8096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Tm3Ga2 Y3Ga2

Computed at

2023-06-29 08:21:59.746146

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: agm005685072).

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 agm005685072
data_agm005685072
_cell_length_a     4.27109
_cell_length_b     7.63261
_cell_length_c     7.63261
_cell_angle_alpha  89.80072
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.81810
_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 0.82565 0.17435 1.00000
  Y2 Y 0.50000 0.32438 0.32485 1.00000
  Y3 Y 0.50000 0.67515 0.67562 1.00000
  Tm1 Tm 0.00000 0.49901 0.99934 1.00000
  Tm2 Tm 0.00000 0.00066 0.50099 1.00000
  Tm3 Tm 0.50000 0.17508 0.82492 1.00000
  Ga1 Ga 0.00000 0.61987 0.38013 1.00000
  Ga2 Ga 0.00000 0.37789 0.62211 1.00000
  Ga3 Ga 0.00000 0.88126 0.87896 1.00000
  Ga4 Ga 0.00000 0.12104 0.11874 1.00000
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