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Pm3Er3Tm4

Alexandria ALEX

Alex-ID: agm005690293 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Er3Tm4
Alex-ID
agm005690293
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
319.15
ų
Cell a
3.6468
Å
Cell b
9.3550
Å
Cell c
9.3550
Å
α angle
90.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er3Tm4
Pm
3.00 · 30.0%
Er
3.00 · 30.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-44.8772
eV
Raw total energy
-44.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.3746
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

ErTm5 PmEr2 PmTm2

Computed at

2023-06-29 08:53:43.632867

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: agm005690293).

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 agm005690293
data_agm005690293
_cell_length_a     3.64677
_cell_length_b     9.35500
_cell_length_c     9.35500
_cell_angle_alpha  90.24275
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.14737
_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 0.82689 0.17311 1.00000
  Pm2 Pm 0.50000 0.32555 0.32634 1.00000
  Pm3 Pm 0.50000 0.67366 0.67445 1.00000
  Er1 Er 0.00000 0.49446 0.99811 1.00000
  Er2 Er 0.00000 0.00189 0.50554 1.00000
  Er3 Er 0.50000 0.17390 0.82610 1.00000
  Tm1 Tm 0.00000 0.62491 0.37509 1.00000
  Tm2 Tm 0.00000 0.37405 0.62595 1.00000
  Tm3 Tm 0.00000 0.87827 0.87358 1.00000
  Tm4 Tm 0.00000 0.12642 0.12173 1.00000
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