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Pm4Pr2TmSc

Alexandria ALEX

Alex-ID: agm004863264 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4Pr2TmSc
Alex-ID
agm004863264
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.40
ų
Cell a
5.1097
Å
Cell b
5.0845
Å
Cell c
11.3475
Å
α angle
63.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr2TmSc
Pm
4.00 · 50.0%
Pr
2.00 · 25.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-39.1029
eV
Raw total energy
-39.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.3422
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm2Pr Sc Pr PmTm2

Computed at

2022-07-20 06:23:57.255109

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: agm004863264).

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 agm004863264
data_agm004863264
_cell_length_a     5.10972
_cell_length_b     5.08450
_cell_length_c     11.34748
_cell_angle_alpha  63.31168
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99963
_cell_volume       263.40382
_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 0.00000 0.75450 0.74588 1.00000
  Pm2 Pm 1.00000 0.24551 0.25412 1.00000
  Pm3 Pm 0.50000 0.74662 0.25325 1.00000
  Pm4 Pm 0.50000 0.25338 0.74675 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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