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Tb2Y2Tm7

Alexandria ALEX

Alex-ID: agm005569337 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Y2Tm7
Alex-ID
agm005569337
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.50
ų
Cell a
8.7052
Å
Cell b
6.3936
Å
Cell c
6.7649
Å
α angle
98.20
°
β angle
70.57
°
γ angle
81.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y2Tm7
Tb
2.00 · 18.2%
Y
2.00 · 18.2%
Tm
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0940
eV/atom
Corrected total energy
-52.4573
eV
Raw total energy
-52.4573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_271_spg2

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2023-06-05 05:01:46.307889

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: agm005569337).

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 agm005569337
data_agm005569337
_cell_length_a     8.70524
_cell_length_b     6.39361
_cell_length_c     6.76490
_cell_angle_alpha  98.20141
_cell_angle_beta   70.56891
_cell_angle_gamma  81.37778
_cell_volume       343.49593
_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 0.71217 0.34801 0.50477 1.00000
  Tb2 Tb 0.28783 0.65199 0.49523 1.00000
  Y1 Y 0.02735 0.56320 0.22754 1.00000
  Y2 Y 0.97265 0.43680 0.77246 1.00000
  Tm1 Tm 0.36283 0.17558 0.75470 1.00000
  Tm2 Tm 0.60216 0.30991 0.06749 1.00000
  Tm3 Tm 0.63717 0.82442 0.24530 1.00000
  Tm4 Tm 0.39784 0.69009 0.93251 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tm6 Tm 0.76203 0.87921 0.69792 1.00000
  Tm7 Tm 0.23797 0.12079 0.30208 1.00000
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