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HEAS Data Platform · Materials Science Database

Tb2PmNdEr5

Alexandria ALEX

Alex-ID: agm005147990 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb2PmNdEr5
Alex-ID
agm005147990
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
578.36
ų
Cell a
8.7484
Å
Cell b
8.7484
Å
Cell c
9.7659
Å
α angle
116.61
°
β angle
116.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmNdEr5
Tb
4.00 · 22.2%
Pm
2.00 · 11.1%
Nd
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2950
eV/atom
Formation energy
0.2747
eV/atom
Corrected total energy
-78.2588
eV
Raw total energy
-78.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

TbPmNd TbEr8 TbEr2

Computed at

2023-01-16 15:03:31.387776

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: agm005147990).

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 agm005147990
data_agm005147990
_cell_length_a     8.74837
_cell_length_b     8.74837
_cell_length_c     9.76594
_cell_angle_alpha  116.60916
_cell_angle_beta   116.60916
_cell_angle_gamma  90.00000
_cell_volume       578.35938
_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 0.11590 0.38410 0.00000 1.00000
  Tb2 Tb 0.61590 0.11590 1.00000 1.00000
  Tb3 Tb 0.38410 0.88410 0.00000 1.00000
  Tb4 Tb 0.88410 0.61590 0.00000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92888 0.42888 0.26804 1.00000
  Er2 Er 0.66084 0.16084 0.73196 1.00000
  Er3 Er 0.07112 0.57112 0.73196 1.00000
  Er4 Er 0.16084 0.07112 0.73196 1.00000
  Er5 Er 0.57112 0.66084 0.73196 1.00000
  Er6 Er 0.83916 0.92888 0.26804 1.00000
  Er7 Er 0.42888 0.33916 0.26804 1.00000
  Er8 Er 0.33916 0.83916 0.26804 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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