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Pm4Dy3Th4

Alexandria ALEX

Alex-ID: agm005706377 · Space group: Immm (#71)

Basic Information

Formula
Pm4Dy3Th4
Alex-ID
agm005706377
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.71
ų
Cell a
3.5153
Å
Cell b
10.3339
Å
Cell c
11.6214
Å
α angle
116.40
°
β angle
98.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy3Th4
Pm
4.00 · 36.4%
Dy
3.00 · 27.3%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
0.2271
eV/atom
Corrected total energy
-60.0054
eV
Raw total energy
-60.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

DyTh DyTh3 Pm

Computed at

2023-06-30 00:38:16.516561

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: agm005706377).

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 agm005706377
data_agm005706377
_cell_length_a     3.51527
_cell_length_b     10.33391
_cell_length_c     11.62138
_cell_angle_alpha  116.39835
_cell_angle_beta   98.69808
_cell_angle_gamma  89.99999
_cell_volume       372.71453
_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 0.65665 0.47059 0.31323 1.00000
  Pm2 Pm 0.34335 0.15735 0.68677 1.00000
  Pm3 Pm 0.34335 0.52941 0.68677 1.00000
  Pm4 Pm 0.65665 0.84265 0.31323 1.00000
  Dy1 Dy 0.91025 0.91024 0.82048 1.00000
  Dy2 Dy 0.08975 0.08976 0.17952 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.73060 0.23063 0.46127 1.00000
  Th2 Th 0.26940 0.76937 0.53873 1.00000
  Th3 Th 0.50000 0.77676 1.00000 1.00000
  Th4 Th 0.50000 0.22324 0.00000 1.00000
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