DyTi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007404111 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

DyTi(H4Pt)2

Alex-ID

agm007404111

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

107.88

Å³

Cell a

4.6697

Cell b

4.6320

Cell c

6.8091

α angle

78.16

β angle

65.93

γ angle

53.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyTi(H4Pt)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

Energy & Stability

Energy above hull

0.1430

eV/atom

Formation energy

-0.3442

eV/atom

Corrected total energy

-54.7228

Raw total energy

-54.7228

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.3167

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

DyH6Pt Dy(H3Pt)4 TiH2 TiPt3

Computed at

2024-02-08 04:54:05

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: agm007404111).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007404111
data_agm007404111
_cell_length_a     4.66968
_cell_length_b     4.63198
_cell_length_c     6.80914
_cell_angle_alpha  78.16457
_cell_angle_beta   65.92811
_cell_angle_gamma  53.44856
_cell_volume       107.88103
_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 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59257 0.22547 0.53606 1.00000
  H2 H 0.99757 0.93950 0.72057 1.00000
  H3 H 0.40743 0.77453 0.46394 1.00000
  H4 H 0.05499 0.36646 0.83795 1.00000
  H5 H 0.94501 0.63354 0.16205 1.00000
  H6 H 0.48348 0.55499 0.82438 1.00000
  H7 H 0.51652 0.44501 0.17562 1.00000
  H8 H 0.00243 0.06050 0.27943 1.00000
  Pt1 Pt 0.52381 0.15123 0.79681 1.00000
  Pt2 Pt 0.47619 0.84877 0.20319 1.00000

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