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TbPm2DyEr2

Alexandria ALEX

Alex-ID: agm004742273 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
TbPm2DyEr2
Alex-ID
agm004742273
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
397.53
ų
Cell a
3.3851
Å
Cell b
6.5326
Å
Cell c
17.9768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2DyEr2
Tb
2.00 · 16.7%
Pm
4.00 · 33.3%
Dy
2.00 · 16.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
0.2693
eV/atom
Corrected total energy
-52.4946
eV
Raw total energy
-52.4946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
19.5656
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_304_spg58

Decomposition

PmDyEr4 Tb2Pm3Dy

Computed at

2022-07-11 14:10:08.554530

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: agm004742273).

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 agm004742273
data_agm004742273
_cell_length_a     3.38512
_cell_length_b     6.53261
_cell_length_c     17.97679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.53208
_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 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.27444 0.31286 1.00000
  Pm2 Pm 0.00000 0.77444 0.18714 1.00000
  Pm3 Pm 0.50000 0.72556 0.68714 1.00000
  Pm4 Pm 0.00000 0.22556 0.81286 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.77656 0.35469 1.00000
  Er2 Er 0.50000 0.22344 0.64531 1.00000
  Er3 Er 0.00000 0.72344 0.85469 1.00000
  Er4 Er 0.00000 0.27656 0.14531 1.00000
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