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Pm2SmTm4

Alexandria ALEX

Alex-ID: agm003441850 · Space group: C2 (#5)

Basic Information

Formula
Pm2SmTm4
Alex-ID
agm003441850
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
448.50
ų
Cell a
8.5141
Å
Cell b
9.8677
Å
Cell c
9.8456
Å
α angle
144.54
°
β angle
97.31
°
γ angle
95.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmTm4
Pm
4.00 · 28.6%
Sm
2.00 · 14.3%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
0.0784
eV/atom
Corrected total energy
-63.1233
eV
Raw total energy
-63.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
22.2023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1087_spg1

Decomposition

PmTm8 Pm2Sm3Tm PmTm2

Computed at

2022-02-18 20:52:29.604117

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: agm003441850).

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 agm003441850
data_agm003441850
_cell_length_a     8.51407
_cell_length_b     9.86768
_cell_length_c     9.84558
_cell_angle_alpha  144.54183
_cell_angle_beta   97.30631
_cell_angle_gamma  95.10541
_cell_volume       448.50283
_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 0.55667 0.50164 0.73976 1.00000
  Pm2 Pm 0.69237 0.93268 0.44442 1.00000
  Pm3 Pm 0.62569 0.56565 0.44090 1.00000
  Pm4 Pm 0.12452 0.25592 0.63093 1.00000
  Sm1 Sm 0.19256 0.31857 0.33026 1.00000
  Sm2 Sm 0.05768 0.89048 0.62915 1.00000
  Tm1 Tm 0.77082 0.11029 0.25905 1.00000
  Tm2 Tm 0.27045 0.58216 0.23184 1.00000
  Tm3 Tm 0.98034 0.70791 0.80893 1.00000
  Tm4 Tm 0.83768 0.22213 0.01730 1.00000
  Tm5 Tm 0.33667 0.89279 0.18856 1.00000
  Tm6 Tm 0.47889 0.23998 0.84089 1.00000
  Tm7 Tm 0.41259 0.92801 0.88207 1.00000
  Tm8 Tm 0.91306 0.60178 0.05590 1.00000
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