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Nd2ErMgTe5

Alexandria ALEX

Alex-ID: agm005160640 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2ErMgTe5
Alex-ID
agm005160640
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
559.84
ų
Cell a
4.3367
Å
Cell b
9.7621
Å
Cell c
13.5628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErMgTe5
Nd
4.00 · 22.2%
Er
2.00 · 11.1%
Mg
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-1.2336
eV/atom
Corrected total energy
-85.0255
eV
Raw total energy
-85.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Nd5Te6 Er2Te3 Nd2Te3 MgTe

Computed at

2023-01-16 07:40:47.437328

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: agm005160640).

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 agm005160640
data_agm005160640
_cell_length_a     4.33668
_cell_length_b     9.76213
_cell_length_c     13.56281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.83344
_cell_volume       559.84212
_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 0.86625 0.73251 0.80314 1.00000
  Nd2 Nd 0.11185 0.22371 0.68157 1.00000
  Nd3 Nd 0.13375 0.26749 0.30314 1.00000
  Nd4 Nd 0.88815 0.77629 0.18157 1.00000
  Er1 Er 0.79527 0.59053 0.51232 1.00000
  Er2 Er 0.20473 0.40947 0.01232 1.00000
  Mg1 Mg 0.55500 0.11001 0.95602 1.00000
  Mg2 Mg 0.44500 0.88999 0.45602 1.00000
  Te1 Te 0.36324 0.72648 0.99852 1.00000
  Te2 Te 0.68933 0.37867 0.85020 1.00000
  Te3 Te 0.49596 0.99192 0.77704 1.00000
  Te4 Te 0.28221 0.56441 0.66943 1.00000
  Te5 Te 0.94912 0.89824 0.57573 1.00000
  Te6 Te 0.63676 0.27352 0.49852 1.00000
  Te7 Te 0.31067 0.62133 0.35020 1.00000
  Te8 Te 0.50404 0.00808 0.27704 1.00000
  Te9 Te 0.71779 0.43559 0.16943 1.00000
  Te10 Te 0.05088 0.10176 0.07573 1.00000
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