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Nd3(ErTm4)2

Alexandria ALEX

Alex-ID: agm005609529 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(ErTm4)2
Alex-ID
agm005609529
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
406.09
ų
Cell a
6.1276
Å
Cell b
6.1265
Å
Cell c
12.7233
Å
α angle
85.28
°
β angle
118.63
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(ErTm4)2
Nd
3.00 · 23.1%
Er
2.00 · 15.4%
Tm
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-58.8396
eV
Raw total energy
-58.8396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.1992
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

ErTm2 ErTm5 Nd

Computed at

2023-06-16 02:47:20.786079

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: agm005609529).

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 agm005609529
data_agm005609529
_cell_length_a     6.12759
_cell_length_b     6.12648
_cell_length_c     12.72335
_cell_angle_alpha  85.28474
_cell_angle_beta   118.62897
_cell_angle_gamma  80.41424
_cell_volume       406.08620
_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 0.54108 0.23097 0.07954 1.00000
  Nd3 Nd 0.45892 0.76903 0.92046 1.00000
  Er1 Er 0.76813 0.61543 0.53768 1.00000
  Er2 Er 0.23187 0.38457 0.46232 1.00000
  Tm1 Tm 0.08314 0.46249 0.15837 1.00000
  Tm2 Tm 0.91686 0.53751 0.84163 1.00000
  Tm3 Tm 0.15953 0.92280 0.31155 1.00000
  Tm4 Tm 0.84047 0.07720 0.68845 1.00000
  Tm5 Tm 0.30513 0.84655 0.61290 1.00000
  Tm6 Tm 0.37704 0.30856 0.76430 1.00000
  Tm7 Tm 0.62296 0.69144 0.23570 1.00000
  Tm8 Tm 0.69487 0.15345 0.38710 1.00000
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