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Tb(Y3Tm)2

Alexandria ALEX

Alex-ID: agm005602776 · Space group: C2/c (#15)

Basic Information

Formula
Tb(Y3Tm)2
Alex-ID
agm005602776
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
574.49
ų
Cell a
11.0114
Å
Cell b
9.5010
Å
Cell c
9.5010
Å
α angle
75.68
°
β angle
50.67
°
γ angle
50.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Y3Tm)2
Tb
2.00 · 11.1%
Y
12.00 · 66.7%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
0.0688
eV/atom
Corrected total energy
-103.4698
eV
Raw total energy
-103.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3371
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_1986_spg15

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-07-12 23:37:02.452183

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: agm005602776).

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 agm005602776
data_agm005602776
_cell_length_a     11.01144
_cell_length_b     9.50101
_cell_length_c     9.50101
_cell_angle_alpha  75.68302
_cell_angle_beta   50.66608
_cell_angle_gamma  50.66608
_cell_volume       574.49161
_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 0.25000 0.33213 0.66787 1.00000
  Tb2 Tb 0.75000 0.66787 0.33213 1.00000
  Y1 Y 0.60235 0.39720 0.59407 1.00000
  Y2 Y 0.89765 0.40593 0.60280 1.00000
  Y3 Y 0.39765 0.60280 0.40593 1.00000
  Y4 Y 0.10235 0.59407 0.39720 1.00000
  Y5 Y 0.77902 0.01753 0.33460 1.00000
  Y6 Y 0.72098 0.66540 0.98247 1.00000
  Y7 Y 0.22098 0.98247 0.66540 1.00000
  Y8 Y 0.27902 0.33460 0.01753 1.00000
  Y9 Y 0.31950 0.70850 0.98516 1.00000
  Y10 Y 0.18050 0.01484 0.29150 1.00000
  Y11 Y 0.68050 0.29150 0.01484 1.00000
  Y12 Y 0.81950 0.98516 0.70850 1.00000
  Tm1 Tm 0.02157 0.75844 0.91473 1.00000
  Tm2 Tm 0.47843 0.08527 0.24156 1.00000
  Tm3 Tm 0.97843 0.24156 0.08527 1.00000
  Tm4 Tm 0.52157 0.91473 0.75844 1.00000
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