Navigation

HEAS Data Platform · Materials Science Database

DyTm(Cr3Ni)6

Alexandria ALEX

Alex-ID: agm010729602 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
DyTm(Cr3Ni)6
Alex-ID
agm010729602
Elements
4
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
332.68
ų
Cell a
6.4015
Å
Cell b
6.4015
Å
Cell c
11.9008
Å
α angle
89.50
°
β angle
89.50
°
γ angle
43.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm(Cr3Ni)6
Dy
1.00 · 3.8%
Tm
1.00 · 3.8%
Cr
18.00 · 69.2%
Ni
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
0.1296
eV/atom
Corrected total energy
-213.6291
eV
Raw total energy
-213.6291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
33.8778
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC6D18_9_spg8

Decomposition

DyNi3 DyTm2Ni9 Cr

Computed at

2024-07-08 17:48:04.587423

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: agm010729602).

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 agm010729602
data_agm010729602
_cell_length_a     6.40151
_cell_length_b     6.40151
_cell_length_c     11.90083
_cell_angle_alpha  89.50131
_cell_angle_beta   89.50131
_cell_angle_gamma  43.01435
_cell_volume       332.67714
_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 0.50086 0.50086 0.50091 1.00000
  Tm1 Tm 0.00093 0.00093 0.00092 1.00000
  Cr1 Cr 0.68495 0.68495 0.68571 1.00000
  Cr2 Cr 0.18461 0.18461 0.18425 1.00000
  Cr3 Cr 0.61405 0.61405 0.88316 1.00000
  Cr4 Cr 0.11444 0.11444 0.38162 1.00000
  Cr5 Cr 0.88162 0.88162 0.61464 1.00000
  Cr6 Cr 0.38280 0.38280 0.11357 1.00000
  Cr7 Cr 0.11492 0.11492 0.61531 1.00000
  Cr8 Cr 0.61410 0.61410 0.11370 1.00000
  Cr9 Cr 0.38294 0.38294 0.88323 1.00000
  Cr10 Cr 0.88232 0.88232 0.38183 1.00000
  Cr11 Cr 0.74966 0.24949 0.75014 1.00000
  Cr12 Cr 0.24937 0.75001 0.24878 1.00000
  Cr13 Cr 0.24949 0.74966 0.75014 1.00000
  Cr14 Cr 0.75001 0.24937 0.24878 1.00000
  Cr15 Cr 0.49978 0.99933 0.49959 1.00000
  Cr16 Cr 0.99984 0.49910 0.99968 1.00000
  Cr17 Cr 0.99933 0.49978 0.49959 1.00000
  Cr18 Cr 0.49910 0.99984 0.99968 1.00000
  Ni1 Ni 0.32266 0.32266 0.67695 1.00000
  Ni2 Ni 0.82308 0.82308 0.17551 1.00000
  Ni3 Ni 0.17584 0.17584 0.82360 1.00000
  Ni4 Ni 0.67645 0.67645 0.32215 1.00000
  Ni5 Ni 0.82356 0.82356 0.82396 1.00000
  Ni6 Ni 0.32326 0.32326 0.32260 1.00000
Get direct link