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Pr2Tm3Mg

Alexandria ALEX

Alex-ID: agm032176661 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Tm3Mg
Alex-ID
agm032176661
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
374.34
ų
Cell a
7.9021
Å
Cell b
7.9021
Å
Cell c
9.9368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm3Mg
Pr
4.00 · 33.3%
Tm
6.00 · 50.0%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-48.6739
eV
Raw total energy
-48.6739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.2792
Total magnetisation
0.3071
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

PrTm15 PrTm2 PrMg

Computed at

2025-04-14 03:35:50

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: agm032176661).

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 agm032176661
data_agm032176661
_cell_length_a     7.90212
_cell_length_b     7.90212
_cell_length_c     9.93679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89299
_cell_volume       374.34357
_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 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.33296 0.66704 0.50000 1.00000
  Pr4 Pr 0.66704 0.33296 0.50000 1.00000
  Tm1 Tm 0.83176 0.16824 0.76004 1.00000
  Tm2 Tm 0.50000 0.50000 0.24714 1.00000
  Tm3 Tm 0.16824 0.83176 0.23996 1.00000
  Tm4 Tm 0.83176 0.16824 0.23996 1.00000
  Tm5 Tm 0.16824 0.83176 0.76004 1.00000
  Tm6 Tm 0.50000 0.50000 0.75286 1.00000
  Mg1 Mg 0.33322 0.66678 0.00000 1.00000
  Mg2 Mg 0.66678 0.33322 0.00000 1.00000
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