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NdDy2ErMg

Alexandria ALEX

Alex-ID: agm005014575 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NdDy2ErMg
Alex-ID
agm005014575
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
305.94
ų
Cell a
5.5961
Å
Cell b
6.1593
Å
Cell c
9.4066
Å
α angle
70.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2ErMg
Nd
2.00 · 20.0%
Dy
4.00 · 40.0%
Er
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-40.0952
eV
Raw total energy
-40.0952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.5855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Dy5Er4 Dy7Er2 NdMg

Computed at

2022-07-04 14:19:45.442803

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: agm005014575).

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 agm005014575
data_agm005014575
_cell_length_a     5.59608
_cell_length_b     6.15929
_cell_length_c     9.40660
_cell_angle_alpha  70.66423
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.93685
_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 0.75000 0.35042 0.61261 1.00000
  Nd2 Nd 0.25000 0.64958 0.38739 1.00000
  Dy1 Dy 0.75000 0.75057 0.79991 1.00000
  Dy2 Dy 0.25000 0.24943 0.20009 1.00000
  Dy3 Dy 0.25000 0.01808 0.60536 1.00000
  Dy4 Dy 0.75000 0.98192 0.39464 1.00000
  Er1 Er 0.25000 0.83858 0.00057 1.00000
  Er2 Er 0.75000 0.16142 0.99943 1.00000
  Mg1 Mg 0.75000 0.57542 0.19210 1.00000
  Mg2 Mg 0.25000 0.42458 0.80790 1.00000
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