Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd2Er2Tm

Alexandria ALEX

Alex-ID: agm017257718 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Nd2Er2Tm
Alex-ID
agm017257718
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.78
ų
Cell a
3.6120
Å
Cell b
3.6120
Å
Cell c
18.1011
Å
α angle
84.25
°
β angle
95.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Er2Tm
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-32.4946
eV
Raw total energy
-32.4946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6283
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

PrNd2 Er2Tm Pr

Computed at

2025-05-26 03:27:50

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: agm017257718).

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 agm017257718
data_agm017257718
_cell_length_a     3.61202
_cell_length_b     3.61202
_cell_length_c     18.10110
_cell_angle_alpha  84.25100
_cell_angle_beta   95.74900
_cell_angle_gamma  89.99666
_cell_volume       233.77705
_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 0.63897 0.36103 0.27745 1.00000
  Pr2 Pr 0.36103 0.63897 0.72255 1.00000
  Nd1 Nd 0.78691 0.21309 0.57441 1.00000
  Nd2 Nd 0.21309 0.78691 0.42559 1.00000
  Er1 Er 0.93289 0.06711 0.86607 1.00000
  Er2 Er 0.06711 0.93289 0.13393 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
Get direct link