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HEAS Data Platform · Materials Science Database

Tb4Er2Tm5

Alexandria ALEX

Alex-ID: agm005651163 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Er2Tm5
Alex-ID
agm005651163
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.13
ų
Cell a
3.6124
Å
Cell b
9.7753
Å
Cell c
12.5396
Å
α angle
123.72
°
β angle
81.72
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er2Tm5
Tb
4.00 · 36.4%
Er
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-49.3835
eV
Raw total energy
-49.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-06-22 17:43:47.660159

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: agm005651163).

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 agm005651163
data_agm005651163
_cell_length_a     3.61243
_cell_length_b     9.77528
_cell_length_c     12.53957
_cell_angle_alpha  123.71550
_cell_angle_beta   81.72500
_cell_angle_gamma  111.70598
_cell_volume       341.12861
_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 0.75501 0.42693 0.34365 1.00000
  Tb2 Tb 0.32591 0.35322 0.05455 1.00000
  Tb3 Tb 0.24499 0.57307 0.65635 1.00000
  Tb4 Tb 0.67409 0.64678 0.94545 1.00000
  Er1 Er 0.88879 0.27359 0.76903 1.00000
  Er2 Er 0.11121 0.72641 0.23097 1.00000
  Tm1 Tm 0.92336 0.04123 0.23616 1.00000
  Tm2 Tm 0.07664 0.95877 0.76384 1.00000
  Tm3 Tm 0.58050 0.83053 0.49998 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.41950 0.16947 0.50002 1.00000
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