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Pr3TmMg3

Alexandria ALEX

Alex-ID: agm005993265 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3TmMg3
Alex-ID
agm005993265
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
442.40
ų
Cell a
7.8557
Å
Cell b
7.8557
Å
Cell c
7.1760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TmMg3
Pr
6.00 · 42.9%
Tm
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-46.2544
eV
Raw total energy
-46.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.0632
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Tm PrMg

Computed at

2023-08-07 20:37:13.322216

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: agm005993265).

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 agm005993265
data_agm005993265
_cell_length_a     7.85572
_cell_length_b     7.85572
_cell_length_c     7.17598
_cell_angle_alpha  90.00076
_cell_angle_beta   90.00078
_cell_angle_gamma  92.57181
_cell_volume       442.40044
_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 0.75336 1.00000
  Pr2 Pr 0.50000 0.99999 0.25349 1.00000
  Pr3 Pr 0.99999 0.50000 0.25349 1.00000
  Pr4 Pr 0.50000 0.00001 0.74651 1.00000
  Pr5 Pr 0.00001 0.50000 0.74651 1.00000
  Pr6 Pr 1.00000 1.00000 0.24664 1.00000
  Tm1 Tm 0.30971 0.30971 0.00003 1.00000
  Tm2 Tm 0.69029 0.69029 0.99997 1.00000
  Mg1 Mg 0.28186 0.28186 0.49997 1.00000
  Mg2 Mg 0.31737 0.68263 0.50000 1.00000
  Mg3 Mg 0.68263 0.31737 0.50000 1.00000
  Mg4 Mg 0.25994 0.74006 1.00000 1.00000
  Mg5 Mg 0.74006 0.25994 0.00000 1.00000
  Mg6 Mg 0.71814 0.71814 0.50003 1.00000
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