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Pr4Er3Tm4

Alexandria ALEX

Alex-ID: agm005704599 · Space group: Immm (#71)

Basic Information

Formula
Pr4Er3Tm4
Alex-ID
agm005704599
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
360.56
ų
Cell a
3.5898
Å
Cell b
5.5883
Å
Cell c
18.2748
Å
α angle
81.20
°
β angle
84.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er3Tm4
Pr
4.00 · 36.4%
Er
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-50.2568
eV
Raw total energy
-50.2568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Er2Tm ErTm2 Pr

Computed at

2023-07-02 01:47:19.036419

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: agm005704599).

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 agm005704599
data_agm005704599
_cell_length_a     3.58975
_cell_length_b     5.58835
_cell_length_c     18.27476
_cell_angle_alpha  81.19633
_cell_angle_beta   84.47196
_cell_angle_gamma  89.99876
_cell_volume       360.56139
_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 0.55695 0.55219 0.89485 1.00000
  Pr2 Pr 0.44302 0.44778 0.10515 1.00000
  Pr3 Pr 0.32013 0.82297 0.35418 1.00000
  Pr4 Pr 0.67984 0.17701 0.64582 1.00000
  Er1 Er 0.14943 0.64605 0.70765 1.00000
  Er2 Er 0.85055 0.35392 0.29235 1.00000
  Er3 Er 0.99999 0.99999 1.00000 1.00000
  Tm1 Tm 0.09751 0.09216 0.81505 1.00000
  Tm2 Tm 0.26489 0.26517 0.46979 1.00000
  Tm3 Tm 0.73509 0.73481 0.53021 1.00000
  Tm4 Tm 0.90248 0.90781 0.18495 1.00000
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