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DyTmMn4

Alexandria ALEX

Alex-ID: agm005268916 · Space group: P-3m1 (#164)

Basic Information

Formula
DyTmMn4
Alex-ID
agm005268916
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
187.53
ų
Cell a
4.9999
Å
Cell b
4.9999
Å
Cell c
8.6621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmMn4
Dy
2.00 · 16.7%
Tm
2.00 · 16.7%
Mn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0803
eV/atom
Corrected total energy
-90.5431
eV
Raw total energy
-90.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.3383
Total magnetisation
3.8554
μB

Additional Information

Prototype ID

ABC4_161_spg164

Decomposition

Dy5Tm Tm3Mn29 DyTm5

Computed at

2023-05-05 07:26:36.490265

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: agm005268916).

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 agm005268916
data_agm005268916
_cell_length_a     4.99989
_cell_length_b     4.99989
_cell_length_c     8.66211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.53161
_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 0.33333 0.66667 0.56660 1.00000
  Dy2 Dy 0.66667 0.33333 0.43340 1.00000
  Tm1 Tm 0.66667 0.33333 0.06512 1.00000
  Tm2 Tm 0.33333 0.66667 0.93488 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.83080 0.16920 0.75284 1.00000
  Mn4 Mn 0.33841 0.16920 0.75284 1.00000
  Mn5 Mn 0.83080 0.66159 0.75284 1.00000
  Mn6 Mn 0.16920 0.83080 0.24716 1.00000
  Mn7 Mn 0.66159 0.83080 0.24716 1.00000
  Mn8 Mn 0.16920 0.33841 0.24716 1.00000
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