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TmHf3P4

Alexandria ALEX

Alex-ID: agm006042979 · Space group: Cmmm (#65)

Basic Information

Formula
TmHf3P4
Alex-ID
agm006042979
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.58
ų
Cell a
3.7452
Å
Cell b
6.5061
Å
Cell c
6.5061
Å
α angle
70.66
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHf3P4
P
4.00 · 50.0%
Tm
1.00 · 12.5%
Hf
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.3300
eV/atom
Corrected total energy
-66.6110
eV
Raw total energy
-66.6110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Tm5HfP6 HfP

Computed at

2023-10-03 12:15:59.947224

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: agm006042979).

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 agm006042979
data_agm006042979
_cell_length_a     3.74523
_cell_length_b     6.50607
_cell_length_c     6.50607
_cell_angle_alpha  70.65866
_cell_angle_beta   89.99326
_cell_angle_gamma  89.99323
_cell_volume       149.58451
_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
  P1 P 0.99997 0.75854 0.74155 1.00000
  P2 P 0.49994 0.75427 0.25419 1.00000
  P3 P 0.99997 0.24176 0.25833 1.00000
  P4 P 0.49995 0.24589 0.74581 1.00000
  Tm1 Tm 0.49997 0.50015 0.99994 1.00000
  Hf1 Hf 0.49996 0.00015 0.49994 1.00000
  Hf2 Hf 0.99992 0.00010 0.00003 1.00000
  Hf3 Hf 0.99997 0.50006 0.49998 1.00000
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