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Tb4Pm2HoEr

Alexandria ALEX

Alex-ID: agm004868151 · Space group: Imma (#74)

Basic Information

Formula
Tb4Pm2HoEr
Alex-ID
agm004868151
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
534.06
ų
Cell a
9.5119
Å
Cell b
9.5131
Å
Cell c
11.8103
Å
α angle
128.39
°
β angle
128.35
°
γ angle
88.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2HoEr
Tb
8.00 · 50.0%
Pm
4.00 · 25.0%
Ho
2.00 · 12.5%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4320
eV/atom
Formation energy
0.4256
eV/atom
Corrected total energy
-67.5335
eV
Raw total energy
-67.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
35.2868
Total magnetisation
6.1842
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Tb2Pm(HoEr2)2 Tb2Ho Tb5Pm3 TbPmHo3Er

Computed at

2023-01-28 04:55:48.492358

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: agm004868151).

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 agm004868151
data_agm004868151
_cell_length_a     9.51191
_cell_length_b     9.51306
_cell_length_c     11.81028
_cell_angle_alpha  128.38589
_cell_angle_beta   128.34534
_cell_angle_gamma  88.44156
_cell_volume       534.05593
_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 0.24466 0.75230 0.99830 1.00000
  Tb2 Tb 0.74770 0.25535 0.50170 1.00000
  Tb3 Tb 0.25229 0.74464 0.49830 1.00000
  Tb4 Tb 0.75536 0.24770 0.00170 1.00000
  Tb5 Tb 0.74850 0.74429 0.99317 1.00000
  Tb6 Tb 0.75571 0.75150 0.50683 1.00000
  Tb7 Tb 0.24429 0.24850 0.49317 1.00000
  Tb8 Tb 0.25150 0.25571 0.00684 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00001 1.00000
  Ho2 Ho 1.00000 0.50000 0.49999 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.99999 0.00000 1.00000 1.00000
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