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NdTmCo

Alexandria ALEX

Alex-ID: agm005676366 · Space group: C2/m (#12)

Basic Information

Formula
NdTmCo
Alex-ID
agm005676366
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.67
ų
Cell a
3.7765
Å
Cell b
5.9713
Å
Cell c
7.1413
Å
α angle
90.21
°
β angle
74.67
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmCo
Nd
2.00 · 33.3%
Tm
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.1098
eV/atom
Corrected total energy
-33.3943
eV
Raw total energy
-33.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
7.3349
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC_1007_spg12

Decomposition

TmCo Nd

Computed at

2023-06-17 05:48:56.445081

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: agm005676366).

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 agm005676366
data_agm005676366
_cell_length_a     3.77653
_cell_length_b     5.97127
_cell_length_c     7.14130
_cell_angle_alpha  90.20688
_cell_angle_beta   74.66783
_cell_angle_gamma  71.56520
_cell_volume       146.66851
_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 0.57930 0.23747 0.60393 1.00000
  Nd2 Nd 0.42070 0.76253 0.39607 1.00000
  Tm1 Tm 0.29396 0.28640 0.12567 1.00000
  Tm2 Tm 0.70604 0.71360 0.87433 1.00000
  Co1 Co 0.01596 0.10606 0.86201 1.00000
  Co2 Co 0.98404 0.89394 0.13799 1.00000
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