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Er7Tm4

Alexandria ALEX

Alex-ID: agm008972005 · Space group: Immm (#71)

Basic Information

Formula
Er7Tm4
Alex-ID
agm008972005
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
333.05
ų
Cell a
17.8099
Å
Cell b
17.8099
Å
Cell c
3.4669
Å
α angle
95.58
°
β angle
95.58
°
γ angle
17.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Tm4
Er
7.00 · 63.6%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-49.1136
eV
Raw total energy
-49.1136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4052
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B7_247_spg12

Decomposition

Er2Tm ErTm2

Computed at

2024-05-09 17:28:17.612941

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: agm008972005).

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 agm008972005
data_agm008972005
_cell_length_a     17.80989
_cell_length_b     17.80989
_cell_length_c     3.46685
_cell_angle_alpha  95.58490
_cell_angle_beta   95.58490
_cell_angle_gamma  17.71864
_cell_volume       333.04585
_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 0.36352 0.36352 0.36448 1.00000
  Er2 Er 0.63648 0.63648 0.63552 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.90941 0.90941 0.91079 1.00000
  Er5 Er 0.73310 0.73310 0.23343 1.00000
  Er6 Er 0.26690 0.26690 0.76657 1.00000
  Er7 Er 0.09059 0.09059 0.08921 1.00000
  Tm1 Tm 0.45451 0.45451 0.95444 1.00000
  Tm2 Tm 0.54549 0.54549 0.04556 1.00000
  Tm3 Tm 0.18051 0.18051 0.17957 1.00000
  Tm4 Tm 0.81949 0.81949 0.82043 1.00000
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