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PrNd3Tm8

Alexandria ALEX

Alex-ID: agm006014149 · Space group: Imm2 (#44)

Basic Information

Formula
PrNd3Tm8
Alex-ID
agm006014149
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
385.69
ų
Cell a
8.4415
Å
Cell b
8.4486
Å
Cell c
8.4415
Å
α angle
95.89
°
β angle
136.31
°
γ angle
100.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Tm8
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-54.6262
eV
Raw total energy
-54.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
22.4487
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Pr(NdTm3)2 NdTm2

Computed at

2023-09-09 10:44:20.076683

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: agm006014149).

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 agm006014149
data_agm006014149
_cell_length_a     8.44145
_cell_length_b     8.44859
_cell_length_c     8.44145
_cell_angle_alpha  95.88539
_cell_angle_beta   136.31369
_cell_angle_gamma  100.02600
_cell_volume       385.69406
_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
  Pr1 Pr 0.83640 1.00000 0.83640 1.00000
  Nd1 Nd 0.49639 0.74953 0.24603 1.00000
  Nd2 Nd 0.49650 0.25047 0.74687 1.00000
  Nd3 Nd 0.83699 0.50000 0.33699 1.00000
  Tm1 Tm 0.49935 0.16864 0.33097 1.00000
  Tm2 Tm 0.49889 0.66823 0.83114 1.00000
  Tm3 Tm 0.16233 0.83136 0.33071 1.00000
  Tm4 Tm 0.16290 0.33177 0.83066 1.00000
  Tm5 Tm 0.17084 0.41889 0.25302 1.00000
  Tm6 Tm 0.83426 0.08171 0.25272 1.00000
  Tm7 Tm 0.83413 0.58111 0.75194 1.00000
  Tm8 Tm 0.17101 0.91829 0.75255 1.00000
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