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Er2TmZr

Alexandria ALEX

Alex-ID: agm003624416 · Space group: R3m (#160)

Basic Information

Formula
Er2TmZr
Alex-ID
agm003624416
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
226.47
ų
Cell a
3.4356
Å
Cell b
5.9558
Å
Cell c
11.2424
Å
α angle
84.99
°
β angle
98.76
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmZr
Er
4.00 · 50.0%
Tm
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
0.0547
eV/atom
Corrected total energy
-43.8530
eV
Raw total energy
-43.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
11.8537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2081_spg6

Decomposition

Er2Tm TmZr5 Er5Tm

Computed at

2022-04-15 09:13:09.440366

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: agm003624416).

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 agm003624416
data_agm003624416
_cell_length_a     3.43559
_cell_length_b     5.95581
_cell_length_c     11.24244
_cell_angle_alpha  84.99265
_cell_angle_beta   98.76228
_cell_angle_gamma  89.98819
_cell_volume       226.46580
_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
  Er1 Er 0.17484 0.72853 0.83492 1.00000
  Er2 Er 0.91202 0.14961 0.30922 1.00000
  Er3 Er 0.41094 0.65054 0.30710 1.00000
  Er4 Er 0.67374 0.22923 0.83265 1.00000
  Tm1 Tm 0.54300 0.93868 0.57279 1.00000
  Tm2 Tm 0.04247 0.43934 0.57172 1.00000
  Zr1 Zr 0.79148 0.86161 0.06939 1.00000
  Zr2 Zr 0.29118 0.35229 0.06920 1.00000
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