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PrNd4Tm3

Alexandria ALEX

Alex-ID: agm059355201 · Space group: Pmma (#51)

Basic Information

Formula
PrNd4Tm3
Alex-ID
agm059355201
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
532.31
ų
Cell a
6.2606
Å
Cell b
7.2740
Å
Cell c
11.6889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd4Tm3
Pr
2.00 · 12.5%
Nd
8.00 · 50.0%
Tm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-74.4804
eV
Raw total energy
-74.4804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
19.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

PrNd2 NdTm2 Nd

Computed at

2025-03-02 02:00:40

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: agm059355201).

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 agm059355201
data_agm059355201
_cell_length_a     6.26061
_cell_length_b     7.27400
_cell_length_c     11.68891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.30894
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.25202 0.50000 1.00000
  Nd2 Nd 0.50000 0.25202 0.00000 1.00000
  Nd3 Nd 0.50000 0.74798 0.50000 1.00000
  Nd4 Nd 0.50000 0.74798 0.00000 1.00000
  Nd5 Nd 0.16534 0.25253 0.75000 1.00000
  Nd6 Nd 0.83466 0.25253 0.25000 1.00000
  Nd7 Nd 0.83466 0.74747 0.25000 1.00000
  Nd8 Nd 0.16534 0.74747 0.75000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.66683 0.50000 0.75000 1.00000
  Tm4 Tm 0.33317 0.50000 0.25000 1.00000
  Tm5 Tm 0.66147 0.00000 0.75000 1.00000
  Tm6 Tm 0.33853 0.00000 0.25000 1.00000
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