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Tm2ZrSc5

Alexandria ALEX

Alex-ID: agm003466705 · Space group: Pbam (#55)

Basic Information

Formula
Tm2ZrSc5
Alex-ID
agm003466705
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
407.48
ų
Cell a
4.6508
Å
Cell b
6.6160
Å
Cell c
13.2430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZrSc5
Tm
4.00 · 25.0%
Zr
2.00 · 12.5%
Sc
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0471
eV/atom
Corrected total energy
-97.5440
eV
Raw total energy
-97.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

ZrSc2 Tm Sc

Computed at

2022-02-23 02:27:03.360332

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: agm003466705).

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 agm003466705
data_agm003466705
_cell_length_a     4.65076
_cell_length_b     6.61602
_cell_length_c     13.24295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.47956
_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 0.50000 0.24602 0.62251 1.00000
  Tm2 Tm 0.50000 0.75398 0.37749 1.00000
  Tm3 Tm 0.50000 0.25398 0.12251 1.00000
  Tm4 Tm 0.50000 0.74602 0.87749 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50040 0.75426 1.00000
  Sc4 Sc 0.00000 0.49960 0.24574 1.00000
  Sc5 Sc 0.00000 0.99960 0.25426 1.00000
  Sc6 Sc 0.00000 0.00040 0.74574 1.00000
  Sc7 Sc 0.50000 0.25643 0.87869 1.00000
  Sc8 Sc 0.50000 0.74357 0.12131 1.00000
  Sc9 Sc 0.50000 0.24357 0.37869 1.00000
  Sc10 Sc 0.50000 0.75643 0.62131 1.00000
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