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Dy4TiCo19P12

Alexandria ALEX

Alex-ID: agm021114697 · Space group: Pm (#6)

Basic Information

Formula
Dy4TiCo19P12
Alex-ID
agm021114697
Elements
4
Sites
36
Space group
Pm (#6)
Crystal system
monoclinic
Volume
444.67
ų
Cell a
3.6519
Å
Cell b
10.3156
Å
Cell c
11.8040
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TiCo19P12
Dy
4.00 · 11.1%
Ti
1.00 · 2.8%
Co
19.00 · 52.8%
P
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.8760
eV/atom
Corrected total energy
-258.1163
eV
Raw total energy
-258.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
20.3577
Total magnetisation
4.9230
μB

Additional Information

Prototype ID

AB4C12D19_0_spg6

Decomposition

Dy5Ti3(Co4P3)4 TiCoP DyCo5P3

Computed at

2024-11-01 00:01:00.929513

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: agm021114697).

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 agm021114697
data_agm021114697
_cell_length_a     3.65185
_cell_length_b     10.31559
_cell_length_c     11.80401
_cell_angle_alpha  90.08078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.66828
_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
  Dy1 Dy 0.00000 0.58265 0.70128 1.00000
  Dy2 Dy 0.00000 0.91945 0.20405 1.00000
  Dy3 Dy 0.50000 0.41913 0.29755 1.00000
  Dy4 Dy 0.50000 0.08352 0.79430 1.00000
  Ti1 Ti 0.00000 0.70392 0.98998 1.00000
  Co1 Co 0.00000 0.22210 0.17644 1.00000
  Co2 Co 0.00000 0.27764 0.67528 1.00000
  Co3 Co 0.50000 0.77989 0.82216 1.00000
  Co4 Co 0.50000 0.72241 0.32829 1.00000
  Co5 Co 0.00000 0.88451 0.69623 1.00000
  Co6 Co 0.00000 0.61701 0.20245 1.00000
  Co7 Co 0.50000 0.11804 0.30093 1.00000
  Co8 Co 0.50000 0.38059 0.80105 1.00000
  Co9 Co 0.00000 0.40600 0.48929 1.00000
  Co10 Co 0.00000 0.09562 0.98714 1.00000
  Co11 Co 0.50000 0.59287 0.51360 1.00000
  Co12 Co 0.50000 0.90700 0.01155 1.00000
  Co13 Co 0.00000 0.46255 0.93295 1.00000
  Co14 Co 0.00000 0.03323 0.43091 1.00000
  Co15 Co 0.50000 0.53147 0.06699 1.00000
  Co16 Co 0.50000 0.96803 0.56640 1.00000
  Co17 Co 0.00000 0.78357 0.49305 1.00000
  Co18 Co 0.50000 0.28852 0.01132 1.00000
  Co19 Co 0.50000 0.21648 0.50712 1.00000
  P1 P 0.00000 0.41935 0.11424 1.00000
  P2 P 0.00000 0.08151 0.61012 1.00000
  P3 P 0.50000 0.57712 0.88331 1.00000
  P4 P 0.50000 0.92029 0.38765 1.00000
  P5 P 0.00000 0.26776 0.86700 1.00000
  P6 P 0.00000 0.22997 0.36941 1.00000
  P7 P 0.50000 0.72870 0.13974 1.00000
  P8 P 0.50000 0.77227 0.62998 1.00000
  P9 P 0.00000 0.60045 0.39483 1.00000
  P10 P 0.00000 0.90607 0.88679 1.00000
  P11 P 0.50000 0.39672 0.60857 1.00000
  P12 P 0.50000 0.10358 0.10808 1.00000
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