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NdTmZn

Alexandria ALEX

Alex-ID: agm017490903 · Space group: Cmcm (#63)

Basic Information

Formula
NdTmZn
Alex-ID
agm017490903
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.10
ų
Cell a
8.4181
Å
Cell b
8.4181
Å
Cell c
5.3291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmZn
Nd
2.00 · 33.3%
Tm
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.2148
eV/atom
Corrected total energy
-22.3331
eV
Raw total energy
-22.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
5.7546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

TmZn Nd

Computed at

2025-04-16 19:00:05

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: agm017490903).

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 agm017490903
data_agm017490903
_cell_length_a     8.41811
_cell_length_b     8.41811
_cell_length_c     5.32914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.91571
_cell_volume       160.10405
_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 0.57967 0.42033 0.25000 1.00000
  Nd2 Nd 0.42033 0.57967 0.75000 1.00000
  Tm1 Tm 0.72347 0.27653 0.75000 1.00000
  Tm2 Tm 0.27653 0.72347 0.25000 1.00000
  Zn1 Zn 0.07900 0.92100 0.75000 1.00000
  Zn2 Zn 0.92100 0.07900 0.25000 1.00000
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