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Nd4Er8Tm3

Alexandria ALEX

Alex-ID: agm005706583 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Er8Tm3
Alex-ID
agm005706583
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
486.21
ų
Cell a
6.9102
Å
Cell b
6.9102
Å
Cell c
12.4159
Å
α angle
73.84
°
β angle
73.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Er8Tm3
Nd
4.00 · 26.7%
Er
8.00 · 53.3%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
0.1211
eV/atom
Corrected total energy
-67.1911
eV
Raw total energy
-67.1910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8269
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Er5Tm Er2Tm Nd

Computed at

2023-06-29 18:50:16.445287

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: agm005706583).

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 agm005706583
data_agm005706583
_cell_length_a     6.91023
_cell_length_b     6.91023
_cell_length_c     12.41588
_cell_angle_alpha  73.84207
_cell_angle_beta   73.84207
_cell_angle_gamma  59.99997
_cell_volume       486.21352
_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
  Nd2 Nd 0.33650 0.33650 0.99051 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.66350 0.66350 0.00949 1.00000
  Er1 Er 0.24418 0.24418 0.26747 1.00000
  Er2 Er 0.24631 0.74959 0.25451 1.00000
  Er3 Er 0.74959 0.74959 0.25451 1.00000
  Er4 Er 0.74959 0.24631 0.25451 1.00000
  Er5 Er 0.75582 0.75582 0.73253 1.00000
  Er6 Er 0.75369 0.25041 0.74549 1.00000
  Er7 Er 0.25041 0.25041 0.74549 1.00000
  Er8 Er 0.25041 0.75369 0.74549 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
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