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DyTm3P4

Alexandria ALEX

Alex-ID: agm006026979 · Space group: Cmmm (#65)

Basic Information

Formula
DyTm3P4
Alex-ID
agm006026979
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.03
ų
Cell a
3.9638
Å
Cell b
6.8632
Å
Cell c
6.8632
Å
α angle
70.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm3P4
P
4.00 · 50.0%
Tm
3.00 · 37.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.6078
eV/atom
Corrected total energy
-52.5199
eV
Raw total energy
-52.5199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
0.9733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

DyTm3P4

Computed at

2023-10-20 02:24:00

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: agm006026979).

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 agm006026979
data_agm006026979
_cell_length_a     3.96375
_cell_length_b     6.86322
_cell_length_c     6.86322
_cell_angle_alpha  70.52856
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00015
_cell_volume       176.02956
_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
  P1 P 0.99996 0.75258 0.74750 1.00000
  P2 P 0.50004 0.75132 0.25121 1.00000
  P3 P 0.99996 0.24769 0.25240 1.00000
  P4 P 0.49987 0.24888 0.74877 1.00000
  Tm1 Tm 0.49996 0.00012 0.49996 1.00000
  Tm2 Tm 0.99994 0.00011 1.00000 1.00000
  Tm3 Tm 0.99997 0.50009 0.49998 1.00000
  Dy1 Dy 0.49997 0.50014 0.99994 1.00000
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