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Tb2Er5Tm12

Alexandria ALEX

Alex-ID: agm005665441 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Er5Tm12
Alex-ID
agm005665441
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
572.32
ų
Cell a
6.0491
Å
Cell b
12.5819
Å
Cell c
12.5823
Å
α angle
127.96
°
β angle
85.38
°
γ angle
124.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er5Tm12
Tb
2.00 · 10.5%
Er
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-85.2624
eV
Raw total energy
-85.2624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

ErTm2 ErTm5 Tb3(Er2Tm)2

Computed at

2023-06-26 11:40:26.394130

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: agm005665441).

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 agm005665441
data_agm005665441
_cell_length_a     6.04910
_cell_length_b     12.58194
_cell_length_c     12.58229
_cell_angle_alpha  127.95672
_cell_angle_beta   85.38351
_cell_angle_gamma  124.04811
_cell_volume       572.31906
_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 0.73706 0.15791 0.18437 1.00000
  Tb2 Tb 0.26294 0.84209 0.81563 1.00000
  Er1 Er 0.21056 0.47342 0.55265 1.00000
  Er2 Er 0.52601 0.68403 0.13167 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.47399 0.31597 0.86833 1.00000
  Er5 Er 0.78944 0.52658 0.44735 1.00000
  Tm1 Tm 0.15794 0.10508 0.28982 1.00000
  Tm2 Tm 0.10449 0.73610 0.02623 1.00000
  Tm3 Tm 0.68397 0.78890 0.92098 1.00000
  Tm4 Tm 0.94776 0.63186 0.23666 1.00000
  Tm5 Tm 0.36901 0.57946 0.34200 1.00000
  Tm6 Tm 0.42154 0.94780 0.60500 1.00000
  Tm7 Tm 0.57846 0.05220 0.39500 1.00000
  Tm8 Tm 0.05224 0.36814 0.76334 1.00000
  Tm9 Tm 0.63099 0.42054 0.65800 1.00000
  Tm10 Tm 0.89551 0.26390 0.97377 1.00000
  Tm11 Tm 0.31603 0.21110 0.07902 1.00000
  Tm12 Tm 0.84206 0.89492 0.71018 1.00000
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