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Pm4NdTm5

Alexandria ALEX

Alex-ID: agm006027062 · Space group: C2/m (#12)

Basic Information

Formula
Pm4NdTm5
Alex-ID
agm006027062
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.95
ų
Cell a
3.5362
Å
Cell b
11.4435
Å
Cell c
8.6269
Å
α angle
108.65
°
β angle
78.18
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4NdTm5
Pm
4.00 · 40.0%
Nd
1.00 · 10.0%
Tm
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
0.0468
eV/atom
Corrected total energy
-45.6640
eV
Raw total energy
-45.6640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.7653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_282_spg12

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-10-17 21:26:38

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: agm006027062).

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 agm006027062
data_agm006027062
_cell_length_a     3.53616
_cell_length_b     11.44354
_cell_length_c     8.62688
_cell_angle_alpha  108.64878
_cell_angle_beta   78.18210
_cell_angle_gamma  90.00725
_cell_volume       322.95191
_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 0.39304 0.29725 0.21324 1.00000
  Pm2 Pm 0.08711 0.20842 0.82325 1.00000
  Pm3 Pm 0.60696 0.70275 0.78676 1.00000
  Pm4 Pm 0.91289 0.79158 0.17675 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.80919 0.57901 0.38217 1.00000
  Tm2 Tm 0.21282 0.88313 0.57573 1.00000
  Tm3 Tm 0.78718 0.11687 0.42427 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.19081 0.42099 0.61783 1.00000
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