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Tm4Sc2Ga3H2

Alexandria ALEX

Alex-ID: agm006256646 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4Sc2Ga3H2
Alex-ID
agm006256646
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.76
ų
Cell a
11.4480
Å
Cell b
11.4480
Å
Cell c
11.4480
Å
α angle
157.06
°
β angle
157.06
°
γ angle
32.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Sc2Ga3H2
Tm
4.00 · 36.4%
Sc
2.00 · 18.2%
Ga
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-50.1336
eV
Raw total energy
-50.1336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8231
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Sc2Ga TmH2 Tm3Ga2

Computed at

2024-06-24 12:01:52.902785

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: agm006256646).

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 agm006256646
data_agm006256646
_cell_length_a     11.44796
_cell_length_b     11.44796
_cell_length_c     11.44796
_cell_angle_alpha  157.05857
_cell_angle_beta   157.05857
_cell_angle_gamma  32.66851
_cell_volume       227.76005
_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 0.41542 0.91542 0.50000 1.00000
  Tm2 Tm 0.91542 0.41542 0.50000 1.00000
  Tm3 Tm 0.08458 0.58458 0.50000 1.00000
  Tm4 Tm 0.58458 0.08458 0.50000 1.00000
  Sc1 Sc 0.29999 0.29999 0.00000 1.00000
  Sc2 Sc 0.70001 0.70001 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.17231 0.17231 0.00000 1.00000
  Ga3 Ga 0.82769 0.82769 0.00000 1.00000
  H1 H 0.39687 0.39687 0.00000 1.00000
  H2 H 0.60313 0.60313 0.00000 1.00000
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