Navigation

HEAS Data Platform · Materials Science Database

Tb2CeNdHo5

Alexandria ALEX

Alex-ID: agm005166016 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2CeNdHo5
Alex-ID
agm005166016
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
585.15
ų
Cell a
5.6885
Å
Cell b
11.1112
Å
Cell c
9.5769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeNdHo5
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Nd
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-82.5674
eV
Raw total energy
-82.5674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
31.7393
Total magnetisation
1.5819
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb2Ho7 Tb2Ho TbNdHo4 Ce

Computed at

2023-01-21 10:26:35.233406

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: agm005166016).

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 agm005166016
data_agm005166016
_cell_length_a     5.68847
_cell_length_b     11.11123
_cell_length_c     9.57693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83157
_cell_volume       585.15075
_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 0.88697 0.77395 0.82175 1.00000
  Tb2 Tb 0.13824 0.27648 0.70322 1.00000
  Tb3 Tb 0.11303 0.22605 0.32175 1.00000
  Tb4 Tb 0.86176 0.72352 0.20322 1.00000
  Ce1 Ce 0.80428 0.60856 0.52226 1.00000
  Ce2 Ce 0.19572 0.39144 0.02226 1.00000
  Nd1 Nd 0.59680 0.19361 0.92354 1.00000
  Nd2 Nd 0.40320 0.80639 0.42354 1.00000
  Ho1 Ho 0.39439 0.78878 0.04011 1.00000
  Ho2 Ho 0.73417 0.46835 0.83539 1.00000
  Ho3 Ho 0.47144 0.94288 0.74523 1.00000
  Ho4 Ho 0.30746 0.61492 0.71748 1.00000
  Ho5 Ho 0.98740 0.97480 0.51499 1.00000
  Ho6 Ho 0.60561 0.21122 0.54011 1.00000
  Ho7 Ho 0.26583 0.53165 0.33539 1.00000
  Ho8 Ho 0.52856 0.05712 0.24523 1.00000
  Ho9 Ho 0.69254 0.38508 0.21748 1.00000
  Ho10 Ho 0.01260 0.02520 0.01499 1.00000
Get direct link