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Pm3(DyTm)4

Alexandria ALEX

Alex-ID: agm005698688 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(DyTm)4
Alex-ID
agm005698688
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.78
ų
Cell a
3.5511
Å
Cell b
6.1359
Å
Cell c
18.4464
Å
α angle
67.21
°
β angle
73.24
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(DyTm)4
Pm
3.00 · 27.3%
Dy
4.00 · 36.4%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-50.3236
eV
Raw total energy
-50.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5787
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

DyTm5 Pm3Dy5 PmTm2

Computed at

2023-07-02 01:27:42.909827

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: agm005698688).

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 agm005698688
data_agm005698688
_cell_length_a     3.55108
_cell_length_b     6.13592
_cell_length_c     18.44644
_cell_angle_alpha  67.21436
_cell_angle_beta   73.24384
_cell_angle_gamma  73.33348
_cell_volume       347.77760
_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 0.09234 0.63695 0.72650 1.00000
  Pm2 Pm 0.90769 0.36307 0.27350 1.00000
  Pm3 Pm 0.00001 0.00001 0.00000 1.00000
  Dy1 Dy 0.72848 0.08856 0.81778 1.00000
  Dy2 Dy 0.18080 0.27331 0.45493 1.00000
  Dy3 Dy 0.81923 0.72672 0.54507 1.00000
  Dy4 Dy 0.27154 0.91146 0.18222 1.00000
  Tm1 Tm 0.36323 0.54605 0.90949 1.00000
  Tm2 Tm 0.63680 0.45398 0.09051 1.00000
  Tm3 Tm 0.54442 0.81623 0.36485 1.00000
  Tm4 Tm 0.45561 0.18380 0.63515 1.00000
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