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Ta4FePH2

Alexandria ALEX

Alex-ID: agm073029944 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Ta4FePH2
Alex-ID
agm073029944
Elements
4
Sites
16
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
196.82
ų
Cell a
6.1340
Å
Cell b
6.1340
Å
Cell c
5.2311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4FePH2
Ta
8.00 · 50.0%
Fe
2.00 · 12.5%
P
2.00 · 12.5%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.3940
eV/atom
Corrected total energy
-141.8293
eV
Raw total energy
-141.8293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2315
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D4_196_spg26

Decomposition

TaFeP Ta4FeP TaH

Computed at

2024-10-28 21:52:38

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: agm073029944).

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 agm073029944
data_agm073029944
_cell_length_a     6.13397
_cell_length_b     6.13397
_cell_length_c     5.23109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.82268
_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
  Ta1 Ta 0.32693 0.16545 0.00000 1.00000
  Ta2 Ta 0.67307 0.83455 0.00000 1.00000
  Ta3 Ta 0.16545 0.67307 0.00000 1.00000
  Ta4 Ta 0.83455 0.32693 0.00000 1.00000
  Ta5 Ta 0.67307 0.16545 0.50000 1.00000
  Ta6 Ta 0.32693 0.83455 0.50000 1.00000
  Ta7 Ta 0.83455 0.67307 0.50000 1.00000
  Ta8 Ta 0.16545 0.32693 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.25000 1.00000
  Fe2 Fe 0.00000 0.00000 0.75000 1.00000
  P1 P 0.50000 0.50000 0.25000 1.00000
  P2 P 0.50000 0.50000 0.75000 1.00000
  H1 H 0.50000 0.00000 0.25000 1.00000
  H2 H 0.50000 0.00000 0.75000 1.00000
  H3 H 0.00000 0.50000 0.25000 1.00000
  H4 H 0.00000 0.50000 0.75000 1.00000
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