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Tb2CePrHo4

Alexandria ALEX

Alex-ID: agm004867597 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2CePrHo4
Alex-ID
agm004867597
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.77
ų
Cell a
3.5550
Å
Cell b
6.1552
Å
Cell c
11.7781
Å
α angle
79.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CePrHo4
Tb
2.00 · 25.0%
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-37.9598
eV
Raw total energy
-37.9597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.2151
Total magnetisation
0.8630
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

Tb2Ho Tb5Pr3 TbPrHo4 Ce

Computed at

2022-07-13 12:57:11.168765

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: agm004867597).

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 agm004867597
data_agm004867597
_cell_length_a     3.55495
_cell_length_b     6.15519
_cell_length_c     11.77809
_cell_angle_alpha  79.95522
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99984
_cell_volume       253.77074
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.74821 0.74772 1.00000
  Ho2 Ho 1.00000 0.25179 0.25228 1.00000
  Ho3 Ho 0.50000 0.74632 0.25368 1.00000
  Ho4 Ho 0.50000 0.25368 0.74632 1.00000
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