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PmEr2TmBi4

Alexandria ALEX

Alex-ID: agm044482086 · Space group: Imma (#74)

Basic Information

Formula
PmEr2TmBi4
Alex-ID
agm044482086
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
508.12
ų
Cell a
8.9572
Å
Cell b
8.9572
Å
Cell c
8.9572
Å
α angle
120.01
°
β angle
120.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2TmBi4
Pm
2.00 · 12.5%
Er
4.00 · 25.0%
Tm
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.8311
eV/atom
Corrected total energy
-81.0413
eV
Raw total energy
-81.0413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.1795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

ErTm3Bi4 Er3TmBi4 PmBi

Computed at

2025-02-21 22:56:02

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: agm044482086).

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 agm044482086
data_agm044482086
_cell_length_a     8.95721
_cell_length_b     8.95721
_cell_length_c     8.95721
_cell_angle_alpha  120.01104
_cell_angle_beta   120.00072
_cell_angle_gamma  89.98981
_cell_volume       508.11750
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24359 0.24963 0.99396 1.00000
  Bi2 Bi 0.75567 0.24963 0.50604 1.00000
  Bi3 Bi 0.24433 0.75037 0.49396 1.00000
  Bi4 Bi 0.75641 0.75037 0.00604 1.00000
  Bi5 Bi 0.24694 0.24610 0.49916 1.00000
  Bi6 Bi 0.24694 0.74778 0.00084 1.00000
  Bi7 Bi 0.75306 0.25222 0.99916 1.00000
  Bi8 Bi 0.75306 0.75390 0.50084 1.00000
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