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Y2Er5Tm

Alexandria ALEX

Alex-ID: agm017923129 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Y2Er5Tm
Alex-ID
agm017923129
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
987.13
ų
Cell a
7.0831
Å
Cell b
11.3845
Å
Cell c
12.2415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er5Tm
Y
8.00 · 25.0%
Er
20.00 · 62.5%
Tm
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-160.5957
eV
Raw total energy
-160.5957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
47.4412
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C5_2174_spg14

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2025-02-13 12:42:56

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: agm017923129).

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 agm017923129
data_agm017923129
_cell_length_a     7.08307
_cell_length_b     11.38454
_cell_length_c     12.24154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       987.12645
_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 0.50004 0.25114 1.00000
  Y2 Y 0.00000 0.49996 0.74886 1.00000
  Y3 Y 0.00000 0.99996 0.75114 1.00000
  Y4 Y 0.00000 0.00004 0.24886 1.00000
  Y5 Y 0.25098 0.50000 0.00000 1.00000
  Y6 Y 0.74902 0.00000 0.50000 1.00000
  Y7 Y 0.74902 0.50000 0.00000 1.00000
  Y8 Y 0.25098 0.00000 0.50000 1.00000
  Er1 Er 0.25152 0.24970 0.16673 1.00000
  Er2 Er 0.25152 0.75030 0.83327 1.00000
  Er3 Er 0.74848 0.25030 0.66673 1.00000
  Er4 Er 0.74848 0.74970 0.33327 1.00000
  Er5 Er 0.74848 0.75030 0.83327 1.00000
  Er6 Er 0.74848 0.24970 0.16673 1.00000
  Er7 Er 0.25152 0.74970 0.33327 1.00000
  Er8 Er 0.25152 0.25030 0.66673 1.00000
  Er9 Er 0.50000 0.25112 0.41566 1.00000
  Er10 Er 0.50000 0.74888 0.58434 1.00000
  Er11 Er 0.50000 0.24888 0.91566 1.00000
  Er12 Er 0.50000 0.75112 0.08434 1.00000
  Er13 Er 0.00000 0.25116 0.41779 1.00000
  Er14 Er 0.00000 0.74884 0.58221 1.00000
  Er15 Er 0.00000 0.24884 0.91779 1.00000
  Er16 Er 0.00000 0.75116 0.08221 1.00000
  Er17 Er 0.25112 0.50000 0.50000 1.00000
  Er18 Er 0.74888 0.00000 0.00000 1.00000
  Er19 Er 0.74888 0.50000 0.50000 1.00000
  Er20 Er 0.25112 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.99998 0.24888 1.00000
  Tm2 Tm 0.50000 0.00002 0.75112 1.00000
  Tm3 Tm 0.50000 0.50002 0.74888 1.00000
  Tm4 Tm 0.50000 0.49998 0.25112 1.00000
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