Nd4Er11Tm9

Alexandria ALEX

Alex-ID: agm005750076 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Nd4Er11Tm9

Alex-ID

agm005750076

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

746.98

Å³

Cell a

3.4998

Cell b

14.6139

Cell c

14.6139

α angle

92.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd4Er11Tm9

4.00 · 16.7%

11.00 · 45.8%

9.00 · 37.5%

Energy & Stability

Energy above hull

0.0682

eV/atom

Formation energy

0.0604

eV/atom

Corrected total energy

-108.0742

Raw total energy

-108.0742

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0017

DOS at Fermi level

34.3521

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C11_10_spg65

Decomposition

ErTm2 Er2Tm Nd

Computed at

2023-07-11 04:15:00.704651

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: agm005750076).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005750076
data_agm005750076
_cell_length_a     3.49980
_cell_length_b     14.61389
_cell_length_c     14.61389
_cell_angle_alpha  92.00427
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.98145
_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 0.50000 0.54823 0.72134 1.00000
  Nd2 Nd 0.50000 0.45177 0.27866 1.00000
  Nd3 Nd 0.50000 0.72134 0.54823 1.00000
  Nd4 Nd 0.50000 0.27866 0.45177 1.00000
  Er1 Er 0.00000 0.58572 0.92296 1.00000
  Er2 Er 0.00000 0.41428 0.07704 1.00000
  Er3 Er 0.00000 0.92296 0.58572 1.00000
  Er4 Er 0.00000 0.07704 0.41428 1.00000
  Er5 Er 0.00000 0.65986 0.34014 1.00000
  Er6 Er 0.00000 0.34014 0.65986 1.00000
  Er7 Er 0.00000 0.83166 0.16834 1.00000
  Er8 Er 0.00000 0.16834 0.83166 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.00000 0.75923 0.75923 1.00000
  Er11 Er 0.00000 0.24077 0.24077 1.00000
  Tm1 Tm 0.50000 0.62454 0.12836 1.00000
  Tm2 Tm 0.50000 0.37546 0.87164 1.00000
  Tm3 Tm 0.50000 0.12836 0.62454 1.00000
  Tm4 Tm 0.50000 0.87164 0.37546 1.00000
  Tm5 Tm 0.50000 0.79427 0.96360 1.00000
  Tm6 Tm 0.50000 0.20573 0.03640 1.00000
  Tm7 Tm 0.50000 0.96360 0.79427 1.00000
  Tm8 Tm 0.50000 0.03640 0.20573 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000

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