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PrNd3ErTm

Alexandria ALEX

Alex-ID: agm021298569 · Space group: Cmcm (#63)

Basic Information

Formula
PrNd3ErTm
Alex-ID
agm021298569
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
403.52
ų
Cell a
9.6214
Å
Cell b
9.6214
Å
Cell c
11.7225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3ErTm
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-56.2463
eV
Raw total energy
-56.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
14.3586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_473_spg63

Decomposition

PrNd2 Er2Tm Nd ErTm2

Computed at

2024-12-04 09:30:37

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: agm021298569).

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 agm021298569
data_agm021298569
_cell_length_a     9.62141
_cell_length_b     9.62141
_cell_length_c     11.72251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.17049
_cell_volume       403.51620
_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 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33262 0.66738 0.99623 1.00000
  Nd2 Nd 0.66738 0.33262 0.00377 1.00000
  Nd3 Nd 0.66738 0.33262 0.49623 1.00000
  Nd4 Nd 0.33262 0.66738 0.50377 1.00000
  Nd5 Nd 0.88790 0.11210 0.25000 1.00000
  Nd6 Nd 0.11210 0.88790 0.75000 1.00000
  Er1 Er 0.55720 0.44280 0.25000 1.00000
  Er2 Er 0.44280 0.55720 0.75000 1.00000
  Tm1 Tm 0.22081 0.77919 0.25000 1.00000
  Tm2 Tm 0.77919 0.22081 0.75000 1.00000
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