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Nd4ErTm7

Alexandria ALEX

Alex-ID: agm003669905 · Space group: C2/m (#12)

Basic Information

Formula
Nd4ErTm7
Alex-ID
agm003669905
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.78
ų
Cell a
5.8562
Å
Cell b
11.7369
Å
Cell c
6.6694
Å
α angle
84.64
°
β angle
63.96
°
γ angle
75.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ErTm7
Nd
4.00 · 33.3%
Er
1.00 · 8.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2984
eV/atom
Formation energy
0.2921
eV/atom
Corrected total energy
-51.4478
eV
Raw total energy
-51.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
20.5423
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

ErTm5 Nd NdTm2

Computed at

2022-04-20 12:08:44.517867

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: agm003669905).

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 agm003669905
data_agm003669905
_cell_length_a     5.85619
_cell_length_b     11.73688
_cell_length_c     6.66943
_cell_angle_alpha  84.63591
_cell_angle_beta   63.95783
_cell_angle_gamma  75.55337
_cell_volume       398.77957
_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 0.63849 0.22432 0.49871 1.00000
  Nd2 Nd 0.36151 0.77568 0.50129 1.00000
  Nd3 Nd 0.70874 0.70428 0.87823 1.00000
  Nd4 Nd 0.29126 0.29572 0.12177 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.79139 0.91867 0.49855 1.00000
  Tm2 Tm 0.20861 0.08133 0.50145 1.00000
  Tm3 Tm 0.03627 0.63315 0.29432 1.00000
  Tm4 Tm 0.96373 0.36685 0.70568 1.00000
  Tm5 Tm 0.35588 0.51318 0.77506 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.64412 0.48682 0.22494 1.00000
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