Pm5(Tm3Sc)2

Alexandria ALEX

Alex-ID: agm005657434 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Pm5(Tm3Sc)2

Alex-ID

agm005657434

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

811.04

Å³

Cell a

3.5708

Cell b

11.2204

Cell c

20.2426

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm5(Tm3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0630

eV/atom

Formation energy

0.0574

eV/atom

Corrected total energy

-124.9971

Raw total energy

-124.9971

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

40.1046

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_111_spg55

Decomposition

Pm PmTm2 Sc

Computed at

2023-06-20 21:32:24.107250

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: agm005657434).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005657434
data_agm005657434
_cell_length_a     3.57079
_cell_length_b     11.22044
_cell_length_c     20.24263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.03848
_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 0.43656 0.42333 1.00000
  Pm2 Pm 0.50000 0.56344 0.57667 1.00000
  Pm3 Pm 0.50000 0.93656 0.07667 1.00000
  Pm4 Pm 0.50000 0.06344 0.92333 1.00000
  Pm5 Pm 0.50000 0.64782 0.27793 1.00000
  Pm6 Pm 0.50000 0.35218 0.72207 1.00000
  Pm7 Pm 0.50000 0.14782 0.22207 1.00000
  Pm8 Pm 0.50000 0.85218 0.77793 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.16665 0.38327 1.00000
  Tm2 Tm 0.00000 0.83335 0.61673 1.00000
  Tm3 Tm 0.00000 0.66665 0.11673 1.00000
  Tm4 Tm 0.00000 0.33335 0.88327 1.00000
  Tm5 Tm 0.50000 0.42031 0.15474 1.00000
  Tm6 Tm 0.50000 0.57969 0.84526 1.00000
  Tm7 Tm 0.50000 0.92031 0.34526 1.00000
  Tm8 Tm 0.50000 0.07969 0.65474 1.00000
  Tm9 Tm 0.00000 0.72227 0.44383 1.00000
  Tm10 Tm 0.00000 0.27773 0.55617 1.00000
  Tm11 Tm 0.00000 0.22227 0.05617 1.00000
  Tm12 Tm 0.00000 0.77773 0.94383 1.00000
  Sc1 Sc 0.00000 0.38849 0.28586 1.00000
  Sc2 Sc 0.00000 0.61151 0.71414 1.00000
  Sc3 Sc 0.00000 0.88849 0.21414 1.00000
  Sc4 Sc 0.00000 0.11151 0.78586 1.00000

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