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Tb3(PmHo)4

Alexandria ALEX

Alex-ID: agm005698916 · Space group: Immm (#71)

Basic Information

Formula
Tb3(PmHo)4
Alex-ID
agm005698916
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
367.38
ų
Cell a
3.5423
Å
Cell b
11.3071
Å
Cell c
10.9195
Å
α angle
121.18
°
β angle
99.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmHo)4
Tb
3.00 · 27.3%
Pm
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
0.1752
eV/atom
Corrected total energy
-49.2867
eV
Raw total energy
-49.2867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6730
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_216_spg71

Decomposition

TbPmHo4 TbPm3Ho4 Tb5Pm3

Computed at

2023-06-29 23:15:03.402412

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: agm005698916).

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 agm005698916
data_agm005698916
_cell_length_a     3.54225
_cell_length_b     11.30707
_cell_length_c     10.91947
_cell_angle_alpha  121.18146
_cell_angle_beta   99.33396
_cell_angle_gamma  90.00000
_cell_volume       367.38320
_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 0.89195 0.89194 0.78389 1.00000
  Tb2 Tb 0.10805 0.10806 0.21611 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.78683 0.28683 0.57366 1.00000
  Pm2 Pm 0.21317 0.71317 0.42634 1.00000
  Pm3 Pm 0.50000 0.78706 1.00000 1.00000
  Pm4 Pm 0.50000 0.21294 0.00000 1.00000
  Ho1 Ho 0.67192 0.42311 0.34382 1.00000
  Ho2 Ho 0.32808 0.07929 0.65618 1.00000
  Ho3 Ho 0.32808 0.57689 0.65618 1.00000
  Ho4 Ho 0.67192 0.92071 0.34382 1.00000
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