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YEr2MgBi4

Alexandria ALEX

Alex-ID: agm004855643 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
YEr2MgBi4
Alex-ID
agm004855643
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
249.08
ų
Cell a
4.4173
Å
Cell b
7.7472
Å
Cell c
7.7326
Å
α angle
70.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2MgBi4
Y
1.00 · 12.5%
Er
2.00 · 25.0%
Mg
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.5995
eV/atom
Corrected total energy
-37.5034
eV
Raw total energy
-37.5034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Y3ErBi4 YEr3Bi4 Bi Mg3Bi2

Computed at

2022-07-17 04:43:02.650282

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: agm004855643).

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 agm004855643
data_agm004855643
_cell_length_a     4.41732
_cell_length_b     7.74722
_cell_length_c     7.73263
_cell_angle_alpha  70.26528
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       249.08305
_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
  Y1 Y 0.00000 0.49999 0.50000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
  Bi1 Bi 0.00000 0.74545 0.75662 1.00000
  Bi2 Bi 1.00000 0.25456 0.24338 1.00000
  Bi3 Bi 0.50000 0.75104 0.24739 1.00000
  Bi4 Bi 0.50000 0.24896 0.75260 1.00000
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