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Pr3Er4Tm3

Alexandria ALEX

Alex-ID: agm005690093 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3Er4Tm3
Alex-ID
agm005690093
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
325.35
ų
Cell a
3.6739
Å
Cell b
9.4106
Å
Cell c
9.4106
Å
α angle
90.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er4Tm3
Pr
3.00 · 30.0%
Er
4.00 · 40.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.1056
eV/atom
Corrected total energy
-44.9615
eV
Raw total energy
-44.9615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.5026
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Er2Tm ErTm2 Pr

Computed at

2023-06-29 08:57:49.080969

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: agm005690093).

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 agm005690093
data_agm005690093
_cell_length_a     3.67392
_cell_length_b     9.41058
_cell_length_c     9.41058
_cell_angle_alpha  90.45753
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.34890
_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 0.82707 0.17293 1.00000
  Pr2 Pr 0.50000 0.32510 0.32647 1.00000
  Pr3 Pr 0.50000 0.67353 0.67490 1.00000
  Er1 Er 0.00000 0.62542 0.37458 1.00000
  Er2 Er 0.00000 0.37242 0.62758 1.00000
  Er3 Er 0.00000 0.87995 0.87202 1.00000
  Er4 Er 0.00000 0.12798 0.12005 1.00000
  Tm1 Tm 0.00000 0.49157 0.99705 1.00000
  Tm2 Tm 0.00000 0.00295 0.50843 1.00000
  Tm3 Tm 0.50000 0.17401 0.82599 1.00000
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