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Pm2Tm3Sc4

Alexandria ALEX

Alex-ID: agm005658221 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Tm3Sc4
Alex-ID
agm005658221
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
517.01
ų
Cell a
9.3956
Å
Cell b
9.3956
Å
Cell c
6.3412
Å
α angle
76.90
°
β angle
76.90
°
γ angle
99.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm3Sc4
Pm
4.00 · 22.2%
Tm
6.00 · 33.3%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-93.4976
eV
Raw total energy
-93.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
29.8691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_694_spg15

Decomposition

Pm PmTm2 Sc

Computed at

2023-07-03 13:24:31.027383

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: agm005658221).

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 agm005658221
data_agm005658221
_cell_length_a     9.39557
_cell_length_b     9.39557
_cell_length_c     6.34121
_cell_angle_alpha  76.89537
_cell_angle_beta   76.89537
_cell_angle_gamma  99.49453
_cell_volume       517.00819
_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
  Pm1 Pm 0.82874 0.44802 0.62156 1.00000
  Pm2 Pm 0.55198 0.17126 0.87844 1.00000
  Pm3 Pm 0.17126 0.55198 0.37844 1.00000
  Pm4 Pm 0.44802 0.82874 0.12156 1.00000
  Tm1 Tm 0.95418 0.67573 0.05565 1.00000
  Tm2 Tm 0.32427 0.04582 0.44435 1.00000
  Tm3 Tm 0.04582 0.32427 0.94435 1.00000
  Tm4 Tm 0.67573 0.95418 0.55565 1.00000
  Tm5 Tm 0.30840 0.69160 0.75000 1.00000
  Tm6 Tm 0.69160 0.30840 0.25000 1.00000
  Sc1 Sc 0.98478 0.81848 0.50408 1.00000
  Sc2 Sc 0.18152 0.01522 0.99592 1.00000
  Sc3 Sc 0.01522 0.18152 0.49592 1.00000
  Sc4 Sc 0.81848 0.98478 0.00408 1.00000
  Sc5 Sc 0.64593 0.62479 0.92539 1.00000
  Sc6 Sc 0.37521 0.35407 0.57461 1.00000
  Sc7 Sc 0.35407 0.37521 0.07461 1.00000
  Sc8 Sc 0.62479 0.64593 0.42539 1.00000
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