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YEr(TmP2)2

Alexandria ALEX

Alex-ID: agm048427215 · Space group: Imma (#74)

Basic Information

Formula
YEr(TmP2)2
Alex-ID
agm048427215
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
353.70
ų
Cell a
7.9380
Å
Cell b
7.9380
Å
Cell c
7.9380
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr(TmP2)2
Y
2.00 · 12.5%
Er
2.00 · 12.5%
Tm
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.6126
eV/atom
Corrected total energy
-109.0183
eV
Raw total energy
-109.0183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.7293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Y3ErP4 ErTm3P4

Computed at

2025-02-25 22:34:25

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: agm048427215).

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 agm048427215
data_agm048427215
_cell_length_a     7.93800
_cell_length_b     7.93800
_cell_length_c     7.93800
_cell_angle_alpha  119.99727
_cell_angle_beta   119.99646
_cell_angle_gamma  90.00544
_cell_volume       353.70356
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.74755 0.75045 0.99709 1.00000
  P2 P 0.25336 0.75045 0.50291 1.00000
  P3 P 0.74664 0.24955 0.49709 1.00000
  P4 P 0.25245 0.24955 0.00291 1.00000
  P5 P 0.74856 0.74939 0.50084 1.00000
  P6 P 0.74856 0.24772 0.99916 1.00000
  P7 P 0.25144 0.75228 0.00084 1.00000
  P8 P 0.25144 0.25061 0.49916 1.00000
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