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PrTmSc2

Alexandria ALEX

Alex-ID: agm005709494 · Space group: C2/m (#12)

Basic Information

Formula
PrTmSc2
Alex-ID
agm005709494
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
455.90
ų
Cell a
6.7878
Å
Cell b
6.7824
Å
Cell c
13.6037
Å
α angle
117.89
°
β angle
86.31
°
γ angle
62.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmSc2
Pr
4.00 · 25.0%
Tm
4.00 · 25.0%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-86.7606
eV
Raw total energy
-86.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
27.5119
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

ABC2_3897_spg12

Decomposition

Pr PrTm2 Sc

Computed at

2023-07-14 17:35:55.066986

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: agm005709494).

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 agm005709494
data_agm005709494
_cell_length_a     6.78778
_cell_length_b     6.78239
_cell_length_c     13.60368
_cell_angle_alpha  117.89165
_cell_angle_beta   86.30697
_cell_angle_gamma  62.10338
_cell_volume       455.89735
_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 0.25312 0.00340 0.37498 1.00000
  Pr2 Pr 0.74688 0.99660 0.62502 1.00000
  Pr3 Pr 0.24696 0.49681 0.12471 1.00000
  Pr4 Pr 0.75304 0.50319 0.87529 1.00000
  Tm1 Tm 0.25111 0.50223 0.62587 1.00000
  Tm2 Tm 0.74889 0.49777 0.37413 1.00000
  Tm3 Tm 0.24957 0.99721 0.87389 1.00000
  Tm4 Tm 0.75043 0.00279 0.12611 1.00000
  Sc1 Sc 0.75255 0.99900 0.87513 1.00000
  Sc2 Sc 0.24745 0.00100 0.12487 1.00000
  Sc3 Sc 0.74826 0.50002 0.62483 1.00000
  Sc4 Sc 0.25174 0.49998 0.37517 1.00000
  Sc5 Sc 0.75112 0.49729 0.12481 1.00000
  Sc6 Sc 0.24888 0.50271 0.87519 1.00000
  Sc7 Sc 0.74919 0.00258 0.37522 1.00000
  Sc8 Sc 0.25081 0.99742 0.62478 1.00000
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