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Nd4Er2Tm3

Alexandria ALEX

Alex-ID: agm003333429 · Space group: Cccm (#66)

Basic Information

Formula
Nd4Er2Tm3
Alex-ID
agm003333429
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
582.30
ų
Cell a
7.0465
Å
Cell b
9.7792
Å
Cell c
9.7792
Å
α angle
59.78
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Er2Tm3
Nd
8.00 · 44.4%
Er
4.00 · 22.2%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
0.0505
eV/atom
Corrected total energy
-82.3510
eV
Raw total energy
-82.3510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6748
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

ErTm2 Er2Tm Nd

Computed at

2022-01-29 22:59:14.766016

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: agm003333429).

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 agm003333429
data_agm003333429
_cell_length_a     7.04654
_cell_length_b     9.77924
_cell_length_c     9.77924
_cell_angle_alpha  59.77928
_cell_angle_beta   90.00810
_cell_angle_gamma  90.00810
_cell_volume       582.29938
_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 0.50008 0.85003 0.18045 1.00000
  Nd2 Nd 0.99993 0.81956 0.14997 1.00000
  Nd3 Nd 0.49992 0.14997 0.81955 1.00000
  Nd4 Nd 0.00007 0.18044 0.85003 1.00000
  Nd5 Nd 0.00022 0.15077 0.52843 1.00000
  Nd6 Nd 0.49978 0.47157 0.84922 1.00000
  Nd7 Nd 0.99978 0.84923 0.47157 1.00000
  Nd8 Nd 0.50022 0.52843 0.15078 1.00000
  Er1 Er 0.50018 0.17988 0.47146 1.00000
  Er2 Er 0.99982 0.52854 0.82011 1.00000
  Er3 Er 0.49982 0.82012 0.52854 1.00000
  Er4 Er 0.00018 0.47146 0.17989 1.00000
  Tm1 Tm 0.75000 0.17067 0.17046 1.00000
  Tm2 Tm 0.75000 0.82954 0.82933 1.00000
  Tm3 Tm 0.25000 0.82933 0.82954 1.00000
  Tm4 Tm 0.25000 0.17046 0.17067 1.00000
  Tm5 Tm 0.25000 0.50009 0.49991 1.00000
  Tm6 Tm 0.75000 0.49991 0.50009 1.00000
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