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NdErCBr

Alexandria ALEX

Alex-ID: agm005197175 · Space group: R3m (#160)

Basic Information

Formula
NdErCBr
Alex-ID
agm005197175
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
87.15
ų
Cell a
3.7161
Å
Cell b
3.7162
Å
Cell c
7.5961
Å
α angle
90.00
°
β angle
104.16
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErCBr
Nd
1.00 · 25.0%
Er
1.00 · 25.0%
C
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.9165
eV/atom
Corrected total energy
-23.8981
eV
Raw total energy
-23.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.1610
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Er2CBr Nd2CBr

Computed at

2022-07-10 09:59:44.150099

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: agm005197175).

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 agm005197175
data_agm005197175
_cell_length_a     3.71606
_cell_length_b     3.71618
_cell_length_c     7.59607
_cell_angle_alpha  90.00026
_cell_angle_beta   104.15769
_cell_angle_gamma  119.99924
_cell_volume       87.14673
_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 0.51495 0.15542 0.68564 1.00000
  Er1 Er 0.08944 0.94263 0.04739 1.00000
  C1 C 0.31640 0.55611 0.88782 1.00000
  Br1 Br 0.95712 0.37664 0.34881 1.00000
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