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Tb2Tm4ZrSc

Alexandria ALEX

Alex-ID: agm004862702 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2Tm4ZrSc
Alex-ID
agm004862702
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
229.10
ų
Cell a
4.8651
Å
Cell b
4.8546
Å
Cell c
10.8445
Å
α angle
63.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm4ZrSc
Tb
2.00 · 25.0%
Tm
4.00 · 50.0%
Zr
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0610
eV/atom
Corrected total energy
-41.5420
eV
Raw total energy
-41.5420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3793
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb5Tm4 Zr3Sc TbTm5 ZrSc2

Computed at

2022-07-20 10:38:18.563026

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: agm004862702).

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 agm004862702
data_agm004862702
_cell_length_a     4.86506
_cell_length_b     4.85460
_cell_length_c     10.84450
_cell_angle_alpha  63.44085
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99966
_cell_volume       229.09679
_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
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.75578 0.74411 1.00000
  Tm2 Tm 1.00000 0.24422 0.25589 1.00000
  Tm3 Tm 0.50000 0.74398 0.25599 1.00000
  Tm4 Tm 0.50000 0.25602 0.74401 1.00000
  Zr1 Zr 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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