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Tb2(Ho3Er)3

Alexandria ALEX

Alex-ID: agm005616751 · Space group: P-1 (#2)

Basic Information

Formula
Tb2(Ho3Er)3
Alex-ID
agm005616751
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
441.89
ų
Cell a
6.1499
Å
Cell b
13.3521
Å
Cell c
10.3759
Å
α angle
40.47
°
β angle
56.28
°
γ angle
55.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(Ho3Er)3
Tb
2.00 · 14.3%
Ho
9.00 · 64.3%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-62.4422
eV
Raw total energy
-62.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
21.1875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_180_spg2

Decomposition

Tb2Ho7 Tb2Ho5Er2 Ho7Er2

Computed at

2023-06-15 03:39:38.961929

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: agm005616751).

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 agm005616751
data_agm005616751
_cell_length_a     6.14994
_cell_length_b     13.35209
_cell_length_c     10.37586
_cell_angle_alpha  40.46758
_cell_angle_beta   56.28397
_cell_angle_gamma  55.10159
_cell_volume       441.88811
_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 0.57818 0.29828 0.67051 1.00000
  Tb2 Tb 0.42181 0.70171 0.32949 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.73752 0.91826 0.83378 1.00000
  Ho3 Ho 0.26248 0.08174 0.16622 1.00000
  Ho4 Ho 0.40193 0.69563 0.99119 1.00000
  Ho5 Ho 0.59807 0.30437 0.00881 1.00000
  Ho6 Ho 0.80642 0.89725 0.48577 1.00000
  Ho7 Ho 0.19358 0.10275 0.51423 1.00000
  Ho8 Ho 0.01400 0.49379 0.83943 1.00000
  Ho9 Ho 0.98600 0.50621 0.16057 1.00000
  Er1 Er 1.00000 1.00000 0.00000 1.00000
  Er2 Er 0.63296 0.27439 0.34544 1.00000
  Er3 Er 0.36704 0.72561 0.65456 1.00000
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