Pm5(Nd3Tm)2

Alexandria ALEX

Alex-ID: agm005664040 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Pm5(Nd3Tm)2

Alex-ID

agm005664040

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

899.64

Å³

Cell a

3.6453

Cell b

11.7828

Cell c

20.9453

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm5(Nd3Tm)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0989

eV/atom

Formation energy

0.0954

eV/atom

Corrected total energy

-120.1797

Raw total energy

-120.1796

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

30.0447

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-06-20 08:59:53.342420

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: agm005664040).

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 agm005664040
data_agm005664040
_cell_length_a     3.64532
_cell_length_b     11.78279
_cell_length_c     20.94530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       899.64297
_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 0.30311 0.44505 1.00000
  Pm2 Pm 0.50000 0.69689 0.55495 1.00000
  Pm3 Pm 0.50000 0.80311 0.05495 1.00000
  Pm4 Pm 0.50000 0.19689 0.94505 1.00000
  Pm5 Pm 0.50000 0.58776 0.27252 1.00000
  Pm6 Pm 0.50000 0.41224 0.72748 1.00000
  Pm7 Pm 0.50000 0.08776 0.22748 1.00000
  Pm8 Pm 0.50000 0.91224 0.77252 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.08345 0.36835 1.00000
  Nd2 Nd 0.00000 0.91655 0.63165 1.00000
  Nd3 Nd 0.00000 0.58345 0.13165 1.00000
  Nd4 Nd 0.00000 0.41655 0.86835 1.00000
  Nd5 Nd 0.50000 0.32681 0.13947 1.00000
  Nd6 Nd 0.50000 0.67319 0.86053 1.00000
  Nd7 Nd 0.50000 0.82681 0.36053 1.00000
  Nd8 Nd 0.50000 0.17319 0.63947 1.00000
  Nd9 Nd 0.00000 0.56289 0.41888 1.00000
  Nd10 Nd 0.00000 0.43711 0.58112 1.00000
  Nd11 Nd 0.00000 0.06289 0.08112 1.00000
  Nd12 Nd 0.00000 0.93711 0.91888 1.00000
  Tm1 Tm 0.00000 0.33142 0.29041 1.00000
  Tm2 Tm 0.00000 0.66858 0.70959 1.00000
  Tm3 Tm 0.00000 0.83142 0.20959 1.00000
  Tm4 Tm 0.00000 0.16858 0.79041 1.00000

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