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Dy2TmN3

Alexandria ALEX

Alex-ID: agm017140134 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Dy2TmN3
Alex-ID
agm017140134
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
348.67
ų
Cell a
4.8792
Å
Cell b
6.9020
Å
Cell c
10.3538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmN3
Dy
8.00 · 33.3%
Tm
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.9274
eV/atom
Corrected total energy
-196.4033
eV
Raw total energy
-196.4033
eV

Electronic Structure

Indirect band gap
0.0879
eV
Direct band gap
0.0879
eV
DOS at Fermi level
1.0348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

TmN DyN

Computed at

2024-11-02 04:10:41.003280

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: agm017140134).

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 agm017140134
data_agm017140134
_cell_length_a     4.87916
_cell_length_b     6.90196
_cell_length_c     10.35380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.67242
_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 0.75000 0.37504 0.25039 1.00000
  Dy2 Dy 0.75000 0.87504 0.24961 1.00000
  Dy3 Dy 0.75000 0.37431 0.91662 1.00000
  Dy4 Dy 0.75000 0.87431 0.58338 1.00000
  Dy5 Dy 0.25000 0.12569 0.41662 1.00000
  Dy6 Dy 0.25000 0.62569 0.08338 1.00000
  Dy7 Dy 0.25000 0.12496 0.75039 1.00000
  Dy8 Dy 0.25000 0.62496 0.74961 1.00000
  Tm1 Tm 0.75000 0.37558 0.58284 1.00000
  Tm2 Tm 0.75000 0.87558 0.91716 1.00000
  Tm3 Tm 0.25000 0.12442 0.08284 1.00000
  Tm4 Tm 0.25000 0.62442 0.41716 1.00000
  N1 N 0.75000 0.12201 0.08232 1.00000
  N2 N 0.75000 0.62201 0.41768 1.00000
  N3 N 0.75000 0.12849 0.41836 1.00000
  N4 N 0.75000 0.62849 0.08164 1.00000
  N5 N 0.75000 0.12515 0.74937 1.00000
  N6 N 0.75000 0.62515 0.75063 1.00000
  N7 N 0.25000 0.37485 0.24937 1.00000
  N8 N 0.25000 0.87485 0.25063 1.00000
  N9 N 0.25000 0.37151 0.91836 1.00000
  N10 N 0.25000 0.87151 0.58164 1.00000
  N11 N 0.25000 0.37799 0.58232 1.00000
  N12 N 0.25000 0.87799 0.91768 1.00000
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