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Er2TmP3

Alexandria ALEX

Alex-ID: agm021195701 · Space group: C2/m (#12)

Basic Information

Formula
Er2TmP3
Alex-ID
agm021195701
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.82
ų
Cell a
6.8617
Å
Cell b
6.8617
Å
Cell c
6.8609
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmP3
Er
4.00 · 33.3%
Tm
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.6105
eV/atom
Corrected total energy
-78.9798
eV
Raw total energy
-78.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4874
eV
DOS at Fermi level
1.8156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Er3TmP4 ErTmP2

Computed at

2024-11-30 12:18:47.740173

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: agm021195701).

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 agm021195701
data_agm021195701
_cell_length_a     6.86169
_cell_length_b     6.86169
_cell_length_c     6.86087
_cell_angle_alpha  80.41771
_cell_angle_beta   99.58229
_cell_angle_gamma  60.00999
_cell_volume       263.82373
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.83353 0.83353 0.50000 1.00000
  Er4 Er 0.16647 0.16647 0.50000 1.00000
  Tm1 Tm 0.66677 0.66677 0.00000 1.00000
  Tm2 Tm 0.33323 0.33323 0.00000 1.00000
  P1 P 0.74893 0.25107 0.24896 1.00000
  P2 P 0.25107 0.74893 0.75104 1.00000
  P3 P 0.08313 0.58292 0.24924 1.00000
  P4 P 0.41708 0.91687 0.24924 1.00000
  P5 P 0.58292 0.08313 0.75076 1.00000
  P6 P 0.91687 0.41708 0.75076 1.00000
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