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Pm4Tm3Sc

Alexandria ALEX

Alex-ID: agm005995712 · Space group: Immm (#71)

Basic Information

Formula
Pm4Tm3Sc
Alex-ID
agm005995712
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.29
ų
Cell a
3.4685
Å
Cell b
11.4361
Å
Cell c
8.7636
Å
α angle
130.73
°
β angle
101.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tm3Sc
Sc
1.00 · 12.5%
Tm
3.00 · 37.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.1297
eV/atom
Corrected total energy
-37.7110
eV
Raw total energy
-37.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.7054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_453_spg12

Decomposition

Pm PmTm2 Sc

Computed at

2023-10-05 07:42:29.191902

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: agm005995712).

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 agm005995712
data_agm005995712
_cell_length_a     3.46846
_cell_length_b     11.43609
_cell_length_c     8.76359
_cell_angle_alpha  130.72839
_cell_angle_beta   101.41365
_cell_angle_gamma  89.99997
_cell_volume       254.28535
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.76293 0.76294 0.52585 1.00000
  Tm3 Tm 0.23707 0.23706 0.47415 1.00000
  Pm1 Pm 0.63231 0.37671 0.26462 1.00000
  Pm2 Pm 0.36769 0.62329 0.73538 1.00000
  Pm3 Pm 0.36771 0.11211 0.73542 1.00000
  Pm4 Pm 0.63229 0.88789 0.26458 1.00000
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