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TbY2HoTm

Alexandria ALEX

Alex-ID: agm004994530 · Space group: Cmcm (#63)

Basic Information

Formula
TbY2HoTm
Alex-ID
agm004994530
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
341.68
ų
Cell a
7.2116
Å
Cell b
8.3391
Å
Cell c
7.0474
Å
α angle
126.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2HoTm
Tb
2.00 · 20.0%
Y
4.00 · 40.0%
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4100
eV/atom
Formation energy
0.4035
eV/atom
Corrected total energy
-49.1820
eV
Raw total energy
-49.1820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8604
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

HoTm5 Y5Tm Tb2Ho Y5Ho

Computed at

2022-07-05 05:11:10.401407

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: agm004994530).

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 agm004994530
data_agm004994530
_cell_length_a     7.21158
_cell_length_b     8.33909
_cell_length_c     7.04741
_cell_angle_alpha  126.27366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.68152
_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 0.72705 0.45411 1.00000
  Tb2 Tb 0.75000 0.27295 0.54589 1.00000
  Y1 Y 0.50000 0.30762 0.00000 1.00000
  Y2 Y 0.00000 0.69238 1.00000 1.00000
  Y3 Y 0.50000 0.69238 1.00000 1.00000
  Y4 Y 0.00000 0.30762 0.00000 1.00000
  Ho1 Ho 0.75000 0.72539 0.45077 1.00000
  Ho2 Ho 0.25000 0.27461 0.54923 1.00000
  Tm1 Tm 0.25000 0.99995 0.99990 1.00000
  Tm2 Tm 0.75000 0.00005 0.00010 1.00000
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