Navigation

HEAS Data Platform · Materials Science Database

Pm4Sm4Tm3

Alexandria ALEX

Alex-ID: agm005704417 · Space group: Immm (#71)

Basic Information

Formula
Pm4Sm4Tm3
Alex-ID
agm005704417
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
363.66
ų
Cell a
3.5296
Å
Cell b
5.4940
Å
Cell c
19.0357
Å
α angle
98.29
°
β angle
84.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm4Tm3
Pm
4.00 · 36.4%
Sm
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-50.8297
eV
Raw total energy
-50.8297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

Pm2Sm3Tm Pm PmTm2

Computed at

2023-07-02 01:34:41.702351

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: agm005704417).

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 agm005704417
data_agm005704417
_cell_length_a     3.52959
_cell_length_b     5.49400
_cell_length_c     19.03566
_cell_angle_alpha  98.29453
_cell_angle_beta   84.67993
_cell_angle_gamma  89.98921
_cell_volume       363.66168
_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 0.90212 0.09604 0.19173 1.00000
  Pm2 Pm 0.22384 0.27731 0.55533 1.00000
  Pm3 Pm 0.77612 0.72271 0.44467 1.00000
  Pm4 Pm 0.09786 0.90399 0.80827 1.00000
  Sm1 Sm 0.45197 0.54585 0.09161 1.00000
  Sm2 Sm 0.54802 0.45418 0.90839 1.00000
  Sm3 Sm 0.68416 0.81684 0.63452 1.00000
  Sm4 Sm 0.31581 0.18319 0.36548 1.00000
  Tm1 Tm 0.36105 0.63657 0.27257 1.00000
  Tm2 Tm 0.63892 0.36345 0.72742 1.00000
  Tm3 Tm 0.99998 0.00002 0.00001 1.00000
Get direct link