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Pm2NdTm4Sc

Alexandria ALEX

Alex-ID: agm004862965 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm2NdTm4Sc
Alex-ID
agm004862965
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.90
ų
Cell a
4.9994
Å
Cell b
4.9952
Å
Cell c
11.1101
Å
α angle
63.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdTm4Sc
Pm
2.00 · 25.0%
Nd
1.00 · 12.5%
Tm
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-38.1844
eV
Raw total energy
-38.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.3584
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Sc Nd PmTm2

Computed at

2022-07-20 05:02:08.012705

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: agm004862965).

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 agm004862965
data_agm004862965
_cell_length_a     4.99941
_cell_length_b     4.99521
_cell_length_c     11.11009
_cell_angle_alpha  63.31213
_cell_angle_beta   89.99964
_cell_angle_gamma  89.99967
_cell_volume       247.89540
_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 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.75670 0.74324 1.00000
  Tm2 Tm 1.00000 0.24330 0.25675 1.00000
  Tm3 Tm 0.50000 0.74344 0.25665 1.00000
  Tm4 Tm 0.50000 0.25656 0.74335 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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