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PrNd3Tm4

Alexandria ALEX

Alex-ID: agm006007204 · Space group: P2/m (#10)

Basic Information

Formula
PrNd3Tm4
Alex-ID
agm006007204
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
259.76
ų
Cell a
3.6016
Å
Cell b
6.2261
Å
Cell c
11.7717
Å
α angle
100.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Tm4
Pr
1.00 · 12.5%
Tm
4.00 · 50.0%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-36.8147
eV
Raw total energy
-36.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
9.5823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1215_spg10

Decomposition

PrNd2 NdTm2 Pr

Computed at

2023-10-03 19:11:01.825470

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: agm006007204).

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 agm006007204
data_agm006007204
_cell_length_a     3.60155
_cell_length_b     6.22608
_cell_length_c     11.77166
_cell_angle_alpha  100.23203
_cell_angle_beta   89.99740
_cell_angle_gamma  90.00198
_cell_volume       259.76442
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 1.00000 0.74983 0.74950 1.00000
  Tm2 Tm 0.50000 0.25002 0.74963 1.00000
  Tm3 Tm 0.00000 0.25017 0.25050 1.00000
  Tm4 Tm 0.50000 0.74998 0.25037 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
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