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Tb3(Pm4Er)2

Alexandria ALEX

Alex-ID: agm003357421 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3(Pm4Er)2
Alex-ID
agm003357421
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
448.16
ų
Cell a
5.7246
Å
Cell b
7.7314
Å
Cell c
10.8387
Å
α angle
110.90
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Pm4Er)2
Tb
3.00 · 23.1%
Pm
8.00 · 61.5%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
0.2106
eV/atom
Corrected total energy
-58.2893
eV
Raw total energy
-58.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9229
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

PmEr2 Tb5Pm3 Pm

Computed at

2022-02-08 19:04:04.722840

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: agm003357421).

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 agm003357421
data_agm003357421
_cell_length_a     5.72462
_cell_length_b     7.73138
_cell_length_c     10.83868
_cell_angle_alpha  110.89502
_cell_angle_beta   90.01001
_cell_angle_gamma  90.00000
_cell_volume       448.16319
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.28732 0.00000 1.00000
  Tb3 Tb 1.00000 0.71268 1.00000 1.00000
  Pm1 Pm 0.00063 0.67290 0.34579 1.00000
  Pm2 Pm 0.99937 0.32710 0.65421 1.00000
  Pm3 Pm 0.99959 0.13217 0.26434 1.00000
  Pm4 Pm 0.00041 0.86783 0.73566 1.00000
  Pm5 Pm 0.49989 0.59900 0.78614 1.00000
  Pm6 Pm 0.49989 0.18715 0.78614 1.00000
  Pm7 Pm 0.50011 0.81285 0.21386 1.00000
  Pm8 Pm 0.50011 0.40100 0.21386 1.00000
  Er1 Er 0.49915 0.24005 0.48011 1.00000
  Er2 Er 0.50085 0.75995 0.51989 1.00000
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