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PrEr2(TmNp)2

Alexandria ALEX

Alex-ID: agm011295901 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrEr2(TmNp)2
Alex-ID
agm011295901
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.00
ų
Cell a
3.5771
Å
Cell b
3.5771
Å
Cell c
20.0917
Å
α angle
69.15
°
β angle
69.15
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2(TmNp)2
Pr
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%
Np
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-48.1369
eV
Raw total energy
-48.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

Er2Tm ErTm2 Pr Np

Computed at

2024-03-07 17:08:32.997019

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: agm011295901).

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 agm011295901
data_agm011295901
_cell_length_a     3.57715
_cell_length_b     3.57715
_cell_length_c     20.09172
_cell_angle_alpha  69.15251
_cell_angle_beta   69.15251
_cell_angle_gamma  60.01144
_cell_volume       203.00256
_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
  Er1 Er 0.54684 0.54684 0.33974 1.00000
  Er2 Er 0.45316 0.45316 0.66026 1.00000
  Tm1 Tm 0.90820 0.90820 0.81869 1.00000
  Tm2 Tm 0.09180 0.09180 0.18131 1.00000
  Np1 Np 0.62111 0.62111 0.03418 1.00000
  Np2 Np 0.37889 0.37889 0.96582 1.00000
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