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TbNdHo2Tm5

Alexandria ALEX

Alex-ID: agm005147968 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbNdHo2Tm5
Alex-ID
agm005147968
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
572.41
ų
Cell a
5.5553
Å
Cell b
10.2021
Å
Cell c
10.4982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdHo2Tm5
Tb
2.00 · 11.1%
Nd
2.00 · 11.1%
Ho
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-78.8744
eV
Raw total energy
-78.8744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
27.9871
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

TbNdHo4 HoTm5 Tb2Ho Tb2Nd3Ho

Computed at

2023-01-16 14:51:31.214795

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: agm005147968).

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 agm005147968
data_agm005147968
_cell_length_a     5.55526
_cell_length_b     10.20210
_cell_length_c     10.49823
_cell_angle_alpha  90.00115
_cell_angle_beta   90.00005
_cell_angle_gamma  105.83643
_cell_volume       572.40726
_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 0.79927 0.59875 0.51217 1.00000
  Tb2 Tb 0.20071 0.40122 0.01216 1.00000
  Nd1 Nd 0.58287 0.16608 0.95206 1.00000
  Nd2 Nd 0.41716 0.83397 0.45209 1.00000
  Ho1 Ho 0.88711 0.77421 0.81930 1.00000
  Ho2 Ho 0.11067 0.22131 0.73470 1.00000
  Ho3 Ho 0.11288 0.22576 0.31927 1.00000
  Ho4 Ho 0.88936 0.77876 0.23471 1.00000
  Tm1 Tm 0.38862 0.77752 0.02215 1.00000
  Tm2 Tm 0.71852 0.43707 0.81126 1.00000
  Tm3 Tm 0.47860 0.95688 0.73590 1.00000
  Tm4 Tm 0.29880 0.59778 0.71052 1.00000
  Tm5 Tm 0.98232 0.96416 0.52603 1.00000
  Tm6 Tm 0.61132 0.22236 0.52216 1.00000
  Tm7 Tm 0.28150 0.56298 0.31121 1.00000
  Tm8 Tm 0.52139 0.04310 0.23581 1.00000
  Tm9 Tm 0.70121 0.40223 0.21051 1.00000
  Tm10 Tm 0.01768 0.03585 0.02594 1.00000
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