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Nd2ErBe2Pt7

Alexandria ALEX

Alex-ID: agm033169932 · Space group: C2/m (#12)

Basic Information

Formula
Nd2ErBe2Pt7
Alex-ID
agm033169932
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.88
ų
Cell a
4.0687
Å
Cell b
4.0687
Å
Cell c
13.2391
Å
α angle
84.14
°
β angle
84.14
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErBe2Pt7
Nd
2.00 · 16.7%
Er
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.9864
eV/atom
Corrected total energy
-76.0135
eV
Raw total energy
-76.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Er3BePt5 Nd3Be2Pt7 NdBe2Pt3 Er2BePt6

Computed at

2024-09-13 11:03:15.744488

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: agm033169932).

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 agm033169932
data_agm033169932
_cell_length_a     4.06866
_cell_length_b     4.06866
_cell_length_c     13.23910
_cell_angle_alpha  84.14488
_cell_angle_beta   84.14488
_cell_angle_gamma  89.63531
_cell_volume       216.87801
_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 0.10600 0.10600 0.15254 1.00000
  Nd2 Nd 0.89400 0.89400 0.84746 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.41812 0.41812 0.74876 1.00000
  Be2 Be 0.58188 0.58188 0.25124 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.63320 0.63320 0.07707 1.00000
  Pt3 Pt 0.36680 0.36680 0.92293 1.00000
  Pt4 Pt 0.55233 0.05317 0.33644 1.00000
  Pt5 Pt 0.05317 0.55233 0.33644 1.00000
  Pt6 Pt 0.94683 0.44767 0.66356 1.00000
  Pt7 Pt 0.44767 0.94683 0.66356 1.00000
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