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PmDy2ErTl2

Alexandria ALEX

Alex-ID: agm057409352 · Space group: Pmc2_1 (#26)

Basic Information

Formula
PmDy2ErTl2
Alex-ID
agm057409352
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
350.61
ų
Cell a
5.1248
Å
Cell b
6.7831
Å
Cell c
10.0861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2ErTl2
Pm
2.00 · 16.7%
Dy
4.00 · 33.3%
Er
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-49.6844
eV
Raw total energy
-49.6844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
12.1916
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Dy5Er4 Dy3Er2Tl3 Dy9Tl4 Pm3Er2Tl3

Computed at

2024-12-04 07:31:16

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: agm057409352).

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 agm057409352
data_agm057409352
_cell_length_a     5.12483
_cell_length_b     6.78306
_cell_length_c     10.08613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.61427
_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 0.50000 0.18971 0.31891 1.00000
  Pm2 Pm 0.50000 0.68971 0.68109 1.00000
  Dy1 Dy 0.50000 0.05123 0.96352 1.00000
  Dy2 Dy 0.00000 0.32716 0.81213 1.00000
  Dy3 Dy 0.50000 0.55123 0.03648 1.00000
  Dy4 Dy 0.00000 0.82716 0.18787 1.00000
  Er1 Er 0.00000 0.96648 0.53840 1.00000
  Er2 Er 0.00000 0.46648 0.46160 1.00000
  Tl1 Tl 0.00000 0.29980 0.13076 1.00000
  Tl2 Tl 0.50000 0.21160 0.64184 1.00000
  Tl3 Tl 0.00000 0.79980 0.86924 1.00000
  Tl4 Tl 0.50000 0.71160 0.35816 1.00000
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