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NdTm3Zn4

Alexandria ALEX

Alex-ID: agm063396768 · Space group: I4/mmm (#139)

Basic Information

Formula
NdTm3Zn4
Alex-ID
agm063396768
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.04
ų
Cell a
8.0135
Å
Cell b
8.0135
Å
Cell c
8.0135
Å
α angle
143.49
°
β angle
143.49
°
γ angle
52.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm3Zn4
Nd
1.00 · 12.5%
Tm
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.3277
eV/atom
Corrected total energy
-25.9210
eV
Raw total energy
-25.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
9.5782
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd5TmZn6 TmZn

Computed at

2024-12-12 11:09:47

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: agm063396768).

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 agm063396768
data_agm063396768
_cell_length_a     8.01350
_cell_length_b     8.01350
_cell_length_c     8.01350
_cell_angle_alpha  143.49434
_cell_angle_beta   143.49434
_cell_angle_gamma  52.58411
_cell_volume       181.03956
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25446 0.25446 0.00000 1.00000
  Tm3 Tm 0.74554 0.74554 0.00000 1.00000
  Zn1 Zn 0.36900 0.86900 0.50000 1.00000
  Zn2 Zn 0.63100 0.13100 0.50000 1.00000
  Zn3 Zn 0.13100 0.63100 0.50000 1.00000
  Zn4 Zn 0.86900 0.36900 0.50000 1.00000
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