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Er8Tm6P

Alexandria ALEX

Alex-ID: agm072498075 · Space group: R-3 (#148)

Basic Information

Formula
Er8Tm6P
Alex-ID
agm072498075
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
453.87
ų
Cell a
8.0009
Å
Cell b
8.0009
Å
Cell c
8.0009
Å
α angle
72.60
°
β angle
72.60
°
γ angle
72.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Tm6P
Er
8.00 · 53.3%
Tm
6.00 · 40.0%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.1176
eV/atom
Corrected total energy
-70.5060
eV
Raw total energy
-70.5060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5554
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_217_spg148

Decomposition

Er2Tm Er3TmP4 ErTm2

Computed at

2024-10-07 03:15:05.486523

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: agm072498075).

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 agm072498075
data_agm072498075
_cell_length_a     8.00086
_cell_length_b     8.00086
_cell_length_c     8.00086
_cell_angle_alpha  72.60436
_cell_angle_beta   72.60436
_cell_angle_gamma  72.60436
_cell_volume       453.86575
_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 0.74567 0.74567 0.74567 1.00000
  Er2 Er 0.25433 0.25433 0.25433 1.00000
  Er3 Er 0.11640 0.66379 0.95653 1.00000
  Er4 Er 0.66379 0.95653 0.11640 1.00000
  Er5 Er 0.95653 0.11640 0.66379 1.00000
  Er6 Er 0.88360 0.33621 0.04347 1.00000
  Er7 Er 0.33621 0.04347 0.88360 1.00000
  Er8 Er 0.04347 0.88360 0.33621 1.00000
  Tm1 Tm 0.81930 0.53480 0.39651 1.00000
  Tm2 Tm 0.53480 0.39651 0.81930 1.00000
  Tm3 Tm 0.39651 0.81930 0.53480 1.00000
  Tm4 Tm 0.18070 0.46520 0.60349 1.00000
  Tm5 Tm 0.46520 0.60349 0.18070 1.00000
  Tm6 Tm 0.60349 0.18070 0.46520 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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