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Y3Tm(HfP3)2

Alexandria ALEX

Alex-ID: agm042525474 · Space group: C2/m (#12)

Basic Information

Formula
Y3Tm(HfP3)2
Alex-ID
agm042525474
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.96
ų
Cell a
6.7245
Å
Cell b
6.7245
Å
Cell c
6.7460
Å
α angle
80.46
°
β angle
99.54
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm(HfP3)2
Y
3.00 · 25.0%
Tm
1.00 · 8.3%
Hf
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.5129
eV/atom
Corrected total energy
-94.3814
eV
Raw total energy
-94.3814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
2.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Y5HfP6 Y3Tm2HfP6 HfP

Computed at

2025-01-21 18:44:08

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: agm042525474).

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 agm042525474
data_agm042525474
_cell_length_a     6.72448
_cell_length_b     6.72448
_cell_length_c     6.74602
_cell_angle_alpha  80.46428
_cell_angle_beta   99.53572
_cell_angle_gamma  59.90027
_cell_volume       248.95859
_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 0.16399 0.16399 0.00000 1.00000
  Y2 Y 0.83601 0.83601 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.33280 0.33280 0.50000 1.00000
  Hf2 Hf 0.66720 0.66720 0.50000 1.00000
  P1 P 0.42043 0.92102 0.73575 1.00000
  P2 P 0.26412 0.73588 0.26660 1.00000
  P3 P 0.57957 0.07898 0.26425 1.00000
  P4 P 0.07898 0.57957 0.73575 1.00000
  P5 P 0.73588 0.26412 0.73340 1.00000
  P6 P 0.92102 0.42043 0.26425 1.00000
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