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Tm2Zr4Sc5

Alexandria ALEX

Alex-ID: agm005653177 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Zr4Sc5
Alex-ID
agm005653177
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
297.38
ų
Cell a
6.1367
Å
Cell b
5.6772
Å
Cell c
10.5991
Å
α angle
81.00
°
β angle
73.17
°
γ angle
57.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zr4Sc5
Tm
2.00 · 18.2%
Zr
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4113
eV/atom
Formation energy
0.3902
eV/atom
Corrected total energy
-70.5015
eV
Raw total energy
-70.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9335
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

ZrSc2 Zr3Sc Tm

Computed at

2023-06-22 13:42:47.506945

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: agm005653177).

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 agm005653177
data_agm005653177
_cell_length_a     6.13669
_cell_length_b     5.67718
_cell_length_c     10.59905
_cell_angle_alpha  80.99843
_cell_angle_beta   73.17245
_cell_angle_gamma  57.28440
_cell_volume       297.37952
_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 0.87097 1.00000 0.25805 1.00000
  Tm2 Tm 0.12903 0.00000 0.74195 1.00000
  Zr1 Zr 0.78818 0.68072 0.74292 1.00000
  Zr2 Zr 0.21182 0.31928 0.25708 1.00000
  Zr3 Zr 0.53110 0.68072 0.25708 1.00000
  Zr4 Zr 0.46890 0.31928 0.74292 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.25000 0.50000 0.50000 1.00000
  Sc5 Sc 0.75000 0.50000 0.50000 1.00000
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