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Tm2Zr5Sc2

Alexandria ALEX

Alex-ID: agm009366952 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Zr5Sc2
Alex-ID
agm009366952
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.03
ų
Cell a
7.2745
Å
Cell b
5.6047
Å
Cell c
5.7099
Å
α angle
99.02
°
β angle
105.09
°
γ angle
82.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zr5Sc2
Tm
2.00 · 22.2%
Zr
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
0.0583
eV/atom
Corrected total energy
-63.8224
eV
Raw total energy
-63.8224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
13.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_214_spg12

Decomposition

ZrSc2 Zr3Sc Tm

Computed at

2024-06-01 14:28:13.156628

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: agm009366952).

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 agm009366952
data_agm009366952
_cell_length_a     7.27452
_cell_length_b     5.60471
_cell_length_c     5.70988
_cell_angle_alpha  99.01590
_cell_angle_beta   105.08648
_cell_angle_gamma  82.53903
_cell_volume       221.02979
_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 0.32956 0.33177 0.33204 1.00000
  Tm2 Tm 0.67044 0.66823 0.66796 1.00000
  Zr1 Zr 0.88613 0.55440 0.21837 1.00000
  Zr2 Zr 0.11387 0.44560 0.78163 1.00000
  Zr3 Zr 0.43956 0.77667 0.09090 1.00000
  Zr4 Zr 0.56044 0.22333 0.90910 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.78699 0.10642 0.43746 1.00000
  Sc2 Sc 0.21301 0.89358 0.56254 1.00000
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