Navigation

HEAS Data Platform · Materials Science Database

DyTmTh4

Alexandria ALEX

Alex-ID: agm005776459 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
DyTmTh4
Alex-ID
agm005776459
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
390.97
ų
Cell a
5.6972
Å
Cell b
6.9642
Å
Cell c
9.8540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmTh4
Dy
2.00 · 16.7%
Tm
2.00 · 16.7%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
0.0864
eV/atom
Corrected total energy
-76.4922
eV
Raw total energy
-76.4922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.9976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1174_spg10

Decomposition

DyTmTh2 DyTh4 Tm2Th

Computed at

2023-08-05 16:18:16.701517

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: agm005776459).

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 agm005776459
data_agm005776459
_cell_length_a     5.69718
_cell_length_b     6.96416
_cell_length_c     9.85401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.96817
_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 0.50022 0.75000 0.50000 1.00000
  Dy2 Dy 0.49978 0.25000 0.50000 1.00000
  Tm1 Tm 0.00011 0.75000 0.00000 1.00000
  Tm2 Tm 0.99989 0.25000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.66782 1.00000
  Th2 Th 0.50000 0.50000 0.83410 1.00000
  Th3 Th 0.00000 0.00000 0.33218 1.00000
  Th4 Th 0.50000 0.50000 0.16590 1.00000
  Th5 Th 0.50000 0.00000 0.16590 1.00000
  Th6 Th 0.00000 0.00000 0.66782 1.00000
  Th7 Th 0.50000 0.00000 0.83410 1.00000
  Th8 Th 0.00000 0.50000 0.33218 1.00000
Get direct link