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TbTm4Zr

Alexandria ALEX

Alex-ID: agm005776338 · Space group: C2/m (#12)

Basic Information

Formula
TbTm4Zr
Alex-ID
agm005776338
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.87
ų
Cell a
3.4316
Å
Cell b
9.1322
Å
Cell c
10.3349
Å
α angle
145.06
°
β angle
70.67
°
γ angle
100.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm4Zr
Tb
1.00 · 16.7%
Tm
4.00 · 66.7%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-30.7575
eV
Raw total energy
-30.7575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Tb5Tm4 TmZr5 TbTm5

Computed at

2023-08-05 05:05:45.608170

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: agm005776338).

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 agm005776338
data_agm005776338
_cell_length_a     3.43161
_cell_length_b     9.13224
_cell_length_c     10.33491
_cell_angle_alpha  145.06110
_cell_angle_beta   70.67284
_cell_angle_gamma  100.75689
_cell_volume       172.87109
_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 0.49999 0.99999 0.50000 1.00000
  Tm1 Tm 0.82238 0.67306 0.51439 1.00000
  Tm2 Tm 0.17760 0.32692 0.48559 1.00000
  Tm3 Tm 0.34430 0.67502 0.99390 1.00000
  Tm4 Tm 0.65567 0.32495 0.00608 1.00000
  Zr1 Zr 0.99999 0.99997 0.99998 1.00000
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