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HEAS Data Platform · Materials Science Database

Th2Fe14B

Alexandria ALEX

Alex-ID: agm005230045 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Th2Fe14B
Alex-ID
agm005230045
Elements
3
Sites
68
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
922.84
ų
Cell a
8.7543
Å
Cell b
8.7543
Å
Cell c
12.0415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Fe14B
Th
8.00 · 11.8%
Fe
56.00 · 82.4%
B
4.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1029
eV/atom
Corrected total energy
-566.9934
eV
Raw total energy
-566.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.4733
Total magnetisation
119.9080
μB

Additional Information

Prototype ID

AB2C14_0_spg136

Decomposition

Th2Fe14B

Computed at

2024-10-04 00:04:48

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: agm005230045).

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 agm005230045
data_agm005230045
_cell_length_a     8.75433
_cell_length_b     8.75433
_cell_length_c     12.04151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       922.84113
_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
  Th1 Th 0.22735 0.77265 0.50000 1.00000
  Th2 Th 0.77265 0.22735 0.50000 1.00000
  Th3 Th 0.27265 0.27265 0.00000 1.00000
  Th4 Th 0.72735 0.72735 0.00000 1.00000
  Th5 Th 0.64616 0.64616 0.50000 1.00000
  Th6 Th 0.35384 0.35384 0.50000 1.00000
  Th7 Th 0.85384 0.14616 0.00000 1.00000
  Th8 Th 0.14616 0.85384 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.50000 0.11774 1.00000
  Fe6 Fe 0.00000 0.00000 0.61774 1.00000
  Fe7 Fe 0.50000 0.50000 0.88226 1.00000
  Fe8 Fe 0.00000 0.00000 0.38226 1.00000
  Fe9 Fe 0.18182 0.81818 0.25361 1.00000
  Fe10 Fe 0.81818 0.18182 0.25361 1.00000
  Fe11 Fe 0.31818 0.31818 0.75361 1.00000
  Fe12 Fe 0.68182 0.68182 0.75361 1.00000
  Fe13 Fe 0.81818 0.18182 0.74639 1.00000
  Fe14 Fe 0.18182 0.81818 0.74639 1.00000
  Fe15 Fe 0.68182 0.68182 0.24639 1.00000
  Fe16 Fe 0.31818 0.31818 0.24639 1.00000
  Fe17 Fe 0.40205 0.59795 0.29937 1.00000
  Fe18 Fe 0.59795 0.40205 0.29937 1.00000
  Fe19 Fe 0.09795 0.09795 0.79937 1.00000
  Fe20 Fe 0.90205 0.90205 0.79937 1.00000
  Fe21 Fe 0.59795 0.40205 0.70063 1.00000
  Fe22 Fe 0.40205 0.59795 0.70063 1.00000
  Fe23 Fe 0.90205 0.90205 0.20063 1.00000
  Fe24 Fe 0.09795 0.09795 0.20063 1.00000
  Fe25 Fe 0.14043 0.53780 0.32440 1.00000
  Fe26 Fe 0.85957 0.46220 0.32440 1.00000
  Fe27 Fe 0.35957 0.03780 0.82440 1.00000
  Fe28 Fe 0.64043 0.96220 0.82440 1.00000
  Fe29 Fe 0.85957 0.46220 0.67560 1.00000
  Fe30 Fe 0.14043 0.53780 0.67560 1.00000
  Fe31 Fe 0.64043 0.96220 0.17560 1.00000
  Fe32 Fe 0.35957 0.03780 0.17560 1.00000
  Fe33 Fe 0.53780 0.14043 0.32440 1.00000
  Fe34 Fe 0.46220 0.85957 0.32440 1.00000
  Fe35 Fe 0.03780 0.35957 0.82440 1.00000
  Fe36 Fe 0.96220 0.64043 0.82440 1.00000
  Fe37 Fe 0.46220 0.85957 0.67560 1.00000
  Fe38 Fe 0.53780 0.14043 0.67560 1.00000
  Fe39 Fe 0.96220 0.64043 0.17560 1.00000
  Fe40 Fe 0.03780 0.35957 0.17560 1.00000
  Fe41 Fe 0.93315 0.72461 0.37187 1.00000
  Fe42 Fe 0.06685 0.27539 0.37187 1.00000
  Fe43 Fe 0.56685 0.22461 0.87187 1.00000
  Fe44 Fe 0.43315 0.77539 0.87187 1.00000
  Fe45 Fe 0.06685 0.27539 0.62813 1.00000
  Fe46 Fe 0.93315 0.72461 0.62813 1.00000
  Fe47 Fe 0.43315 0.77539 0.12813 1.00000
  Fe48 Fe 0.56685 0.22461 0.12813 1.00000
  Fe49 Fe 0.72461 0.93315 0.37187 1.00000
  Fe50 Fe 0.27539 0.06685 0.37187 1.00000
  Fe51 Fe 0.22461 0.56685 0.87187 1.00000
  Fe52 Fe 0.77539 0.43315 0.87187 1.00000
  Fe53 Fe 0.27539 0.06685 0.62813 1.00000
  Fe54 Fe 0.72461 0.93315 0.62813 1.00000
  Fe55 Fe 0.77539 0.43315 0.12813 1.00000
  Fe56 Fe 0.22461 0.56685 0.12813 1.00000
  B1 B 0.87907 0.87907 0.50000 1.00000
  B2 B 0.12093 0.12093 0.50000 1.00000
  B3 B 0.62093 0.37907 0.00000 1.00000
  B4 B 0.37907 0.62093 0.00000 1.00000
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