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Tb2Tm5Zr

Alexandria ALEX

Alex-ID: agm003474875 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Tm5Zr
Alex-ID
agm003474875
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
481.68
ų
Cell a
5.4376
Å
Cell b
6.4482
Å
Cell c
15.1504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm5Zr
Tb
4.00 · 25.0%
Tm
10.00 · 62.5%
Zr
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-78.1363
eV
Raw total energy
-78.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2984
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C5_411_spg63

Decomposition

Tb5Tm4 TmZr5 TbTm5

Computed at

2022-02-23 07:45:09.479236

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: agm003474875).

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 agm003474875
data_agm003474875
_cell_length_a     5.43762
_cell_length_b     6.44815
_cell_length_c     15.15044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.93829
_cell_volume       481.68488
_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 0.77874 0.55747 0.36687 1.00000
  Tb2 Tb 0.77874 0.55747 0.13313 1.00000
  Tb3 Tb 0.22126 0.44253 0.63313 1.00000
  Tb4 Tb 0.22126 0.44253 0.86687 1.00000
  Tm1 Tm 0.91926 0.83851 0.90091 1.00000
  Tm2 Tm 0.91926 0.83851 0.59909 1.00000
  Tm3 Tm 0.37932 0.75864 0.44805 1.00000
  Tm4 Tm 0.37932 0.75864 0.05195 1.00000
  Tm5 Tm 0.53596 0.07192 0.25000 1.00000
  Tm6 Tm 0.46404 0.92808 0.75000 1.00000
  Tm7 Tm 0.62068 0.24136 0.55195 1.00000
  Tm8 Tm 0.62068 0.24136 0.94805 1.00000
  Tm9 Tm 0.08074 0.16149 0.09909 1.00000
  Tm10 Tm 0.08074 0.16149 0.40091 1.00000
  Zr1 Zr 0.72897 0.45795 0.75000 1.00000
  Zr2 Zr 0.27103 0.54205 0.25000 1.00000
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