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Tm(UGa2)2

Alexandria ALEX

Alex-ID: agm014390072 · Space group: C2/m (#12)

Basic Information

Formula
Tm(UGa2)2
Alex-ID
agm014390072
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.77
ų
Cell a
3.6434
Å
Cell b
4.2095
Å
Cell c
9.4809
Å
α angle
96.43
°
β angle
101.08
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(UGa2)2
Tm
1.00 · 14.3%
U
2.00 · 28.6%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3322
eV/atom
Corrected total energy
-41.4909
eV
Raw total energy
-41.4909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9251
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

UGa TmGa2

Computed at

2025-06-12 04:09:18

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: agm014390072).

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 agm014390072
data_agm014390072
_cell_length_a     3.64340
_cell_length_b     4.20954
_cell_length_c     9.48092
_cell_angle_alpha  96.42719
_cell_angle_beta   101.08452
_cell_angle_gamma  89.98901
_cell_volume       141.76590
_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
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  U1 U 0.21051 0.09858 0.42112 1.00000
  U2 U 0.78949 0.90142 0.57888 1.00000
  Ga1 Ga 0.35780 0.43438 0.71554 1.00000
  Ga2 Ga 0.64220 0.56562 0.28446 1.00000
  Ga3 Ga 0.43230 0.97076 0.86360 1.00000
  Ga4 Ga 0.56770 0.02924 0.13640 1.00000
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