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Er2Tm3ZrP6

Alexandria ALEX

Alex-ID: agm033987315 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm3ZrP6
Alex-ID
agm033987315
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.29
ų
Cell a
8.7416
Å
Cell b
8.7416
Å
Cell c
7.8460
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm3ZrP6
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
Zr
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.5671
eV/atom
Corrected total energy
-82.3533
eV
Raw total energy
-82.3533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ErTmP2 ErTm2ZrP4

Computed at

2024-11-08 17:38:01.444165

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: agm033987315).

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 agm033987315
data_agm033987315
_cell_length_a     8.74160
_cell_length_b     8.74160
_cell_length_c     7.84595
_cell_angle_alpha  77.03866
_cell_angle_beta   77.03866
_cell_angle_gamma  25.83790
_cell_volume       254.28855
_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 0.83390 0.83390 0.33312 1.00000
  Er2 Er 0.16610 0.16610 0.66688 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.83249 0.83249 0.83383 1.00000
  Tm3 Tm 0.16751 0.16751 0.16617 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33701 0.33701 0.08046 1.00000
  P2 P 0.66619 0.66619 0.41553 1.00000
  P3 P 0.66299 0.66299 0.91954 1.00000
  P4 P 0.99913 0.99913 0.75904 1.00000
  P5 P 0.00087 0.00087 0.24096 1.00000
  P6 P 0.33381 0.33381 0.58447 1.00000
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