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Pm4Er3Tm4

Alexandria ALEX

Alex-ID: agm005704778 · Space group: Immm (#71)

Basic Information

Formula
Pm4Er3Tm4
Alex-ID
agm005704778
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.13
ų
Cell a
3.5670
Å
Cell b
5.5435
Å
Cell c
18.1599
Å
α angle
81.20
°
β angle
84.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er3Tm4
Pm
4.00 · 36.4%
Er
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
0.0332
eV/atom
Corrected total energy
-50.2120
eV
Raw total energy
-50.2120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7786
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

PmEr2 Pm PmTm2

Computed at

2023-07-02 01:53:38.204478

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: agm005704778).

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 agm005704778
data_agm005704778
_cell_length_a     3.56699
_cell_length_b     5.54352
_cell_length_c     18.15991
_cell_angle_alpha  81.20434
_cell_angle_beta   84.39473
_cell_angle_gamma  89.99507
_cell_volume       353.12800
_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 0.55308 0.55183 0.89528 1.00000
  Pm2 Pm 0.44689 0.44814 0.10472 1.00000
  Pm3 Pm 0.32229 0.82315 0.35400 1.00000
  Pm4 Pm 0.67768 0.17683 0.64599 1.00000
  Er1 Er 0.14652 0.64566 0.70820 1.00000
  Er2 Er 0.85346 0.35432 0.29180 1.00000
  Er3 Er 0.99999 0.99999 1.00000 1.00000
  Tm1 Tm 0.09376 0.09188 0.81539 1.00000
  Tm2 Tm 0.26514 0.26514 0.46975 1.00000
  Tm3 Tm 0.73483 0.73484 0.53025 1.00000
  Tm4 Tm 0.90622 0.90810 0.18461 1.00000
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