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Pm4Sm2Tm3

Alexandria ALEX

Alex-ID: agm003333552 · Space group: C2/c (#15)

Basic Information

Formula
Pm4Sm2Tm3
Alex-ID
agm003333552
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
588.37
ų
Cell a
6.1980
Å
Cell b
11.3217
Å
Cell c
11.3217
Å
α angle
62.52
°
β angle
61.92
°
γ angle
61.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm2Tm3
Pm
8.00 · 44.4%
Sm
4.00 · 22.2%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-82.1768
eV
Raw total energy
-82.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2022-01-30 00:58:46.131242

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: agm003333552).

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 agm003333552
data_agm003333552
_cell_length_a     6.19802
_cell_length_b     11.32167
_cell_length_c     11.32167
_cell_angle_alpha  62.52366
_cell_angle_beta   61.92144
_cell_angle_gamma  61.92144
_cell_volume       588.37234
_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 0.41744 0.90704 0.18923 1.00000
  Pm2 Pm 0.08256 0.81077 0.09296 1.00000
  Pm3 Pm 0.58256 0.09296 0.81077 1.00000
  Pm4 Pm 0.91744 0.18923 0.90704 1.00000
  Pm5 Pm 0.08203 0.14399 0.42684 1.00000
  Pm6 Pm 0.41797 0.57316 0.85601 1.00000
  Pm7 Pm 0.91797 0.85601 0.57316 1.00000
  Pm8 Pm 0.58203 0.42684 0.14399 1.00000
  Sm1 Sm 0.41685 0.24148 0.52205 1.00000
  Sm2 Sm 0.08315 0.47795 0.75852 1.00000
  Sm3 Sm 0.58315 0.75852 0.47795 1.00000
  Sm4 Sm 0.91685 0.52205 0.24148 1.00000
  Tm1 Tm 0.74833 0.06650 0.26737 1.00000
  Tm2 Tm 0.75167 0.73263 0.93350 1.00000
  Tm3 Tm 0.25167 0.93350 0.73263 1.00000
  Tm4 Tm 0.24833 0.26737 0.06650 1.00000
  Tm5 Tm 0.25000 0.60038 0.39962 1.00000
  Tm6 Tm 0.75000 0.39962 0.60038 1.00000
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