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Nd4Er3Tm4

Alexandria ALEX

Alex-ID: agm005704191 · Space group: Immm (#71)

Basic Information

Formula
Nd4Er3Tm4
Alex-ID
agm005704191
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.04
ų
Cell a
3.5693
Å
Cell b
5.0097
Å
Cell c
20.5032
Å
α angle
97.06
°
β angle
74.88
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Er3Tm4
Nd
4.00 · 36.4%
Er
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-50.4204
eV
Raw total energy
-50.4204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

ErTm2 Er2Tm Nd

Computed at

2023-07-02 02:44:20.008884

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: agm005704191).

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 agm005704191
data_agm005704191
_cell_length_a     3.56935
_cell_length_b     5.00966
_cell_length_c     20.50324
_cell_angle_alpha  97.06300
_cell_angle_beta   74.87847
_cell_angle_gamma  89.99026
_cell_volume       351.04381
_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 0.72985 0.08896 0.17998 1.00000
  Nd2 Nd 0.18018 0.27399 0.54676 1.00000
  Nd3 Nd 0.81975 0.72604 0.45324 1.00000
  Nd4 Nd 0.27009 0.91107 0.82001 1.00000
  Er1 Er 0.09157 0.63488 0.27214 1.00000
  Er2 Er 0.90837 0.36515 0.72786 1.00000
  Er3 Er 0.00008 0.00001 1.00000 1.00000
  Tm1 Tm 0.36716 0.54390 0.08852 1.00000
  Tm2 Tm 0.63286 0.45612 0.91149 1.00000
  Tm3 Tm 0.54131 0.82101 0.63928 1.00000
  Tm4 Tm 0.45862 0.17902 0.36072 1.00000
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