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NdTm3Tc

Alexandria ALEX

Alex-ID: agm005809506 · Space group: Pmmn (#59)

Basic Information

Formula
NdTm3Tc
Alex-ID
agm005809506
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
282.84
ų
Cell a
4.5231
Å
Cell b
8.4726
Å
Cell c
7.3806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm3Tc
Nd
2.00 · 20.0%
Tm
6.00 · 60.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-57.3429
eV
Raw total energy
-57.3429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1313_spg59

Decomposition

Tm3Tc Nd

Computed at

2023-07-06 01:22:44.931431

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: agm005809506).

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 agm005809506
data_agm005809506
_cell_length_a     4.52308
_cell_length_b     8.47263
_cell_length_c     7.38058
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       282.84117
_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 0.75000 0.25000 0.43605 1.00000
  Nd2 Nd 0.25000 0.75000 0.56395 1.00000
  Tm1 Tm 0.25000 0.45007 0.16869 1.00000
  Tm2 Tm 0.75000 0.54993 0.83131 1.00000
  Tm3 Tm 0.25000 0.04993 0.16869 1.00000
  Tm4 Tm 0.75000 0.95007 0.83131 1.00000
  Tm5 Tm 0.25000 0.25000 0.78218 1.00000
  Tm6 Tm 0.75000 0.75000 0.21782 1.00000
  Tc1 Tc 0.75000 0.25000 0.02999 1.00000
  Tc2 Tc 0.25000 0.75000 0.97001 1.00000
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