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Nd4Er2Tm5

Alexandria ALEX

Alex-ID: agm005647871 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Er2Tm5
Alex-ID
agm005647871
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.32
ų
Cell a
5.6233
Å
Cell b
6.5954
Å
Cell c
9.9337
Å
α angle
90.78
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Er2Tm5
Nd
4.00 · 36.4%
Er
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-49.3817
eV
Raw total energy
-49.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

ErTm2 ErTm5 Nd

Computed at

2023-06-22 06:28:56.071030

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: agm005647871).

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 agm005647871
data_agm005647871
_cell_length_a     5.62331
_cell_length_b     6.59544
_cell_length_c     9.93375
_cell_angle_alpha  90.77687
_cell_angle_beta   106.44174
_cell_angle_gamma  90.00003
_cell_volume       353.32387
_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 0.30646 0.92709 0.61292 1.00000
  Nd2 Nd 0.97847 0.71377 0.95693 1.00000
  Nd3 Nd 0.69354 0.07291 0.38708 1.00000
  Nd4 Nd 0.02153 0.28623 0.04307 1.00000
  Er1 Er 0.40132 0.44373 0.80264 1.00000
  Er2 Er 0.59868 0.55627 0.19736 1.00000
  Tm1 Tm 0.79082 0.59801 0.58164 1.00000
  Tm2 Tm 0.20918 0.40199 0.41836 1.00000
  Tm3 Tm 0.86956 0.11427 0.73912 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.13044 0.88573 0.26088 1.00000
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