TbFe2

Traditional Materials TRA

MP-ID: mp-1102431 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TbFe2

MP-ID

mp-1102431

Elements

Sites

Density

9.1470

g/cm³

Volume

196.51

Å³

Cell a

5.1944

Cell b

5.1944

Cell c

8.4096

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.74	4.4985	3.8	(1,-1,0,0)
19.74	4.4985	7.6	(1,0,-1,0)
21.13	4.2048	7.9	(0,0,0,2)
22.41	3.9667	12.3	(1,0,-1,1)
29.07	3.0718	5.0	(1,-1,0,2)
29.07	3.0718	10.1	(1,0,-1,2)
34.53	2.5972	46.1	(2,-1,-1,0)
34.53	2.5972	23.1	(1,1,-2,0)
37.81	2.3791	100.0	(1,0,-1,3)
40.09	2.2493	16.2	(2,0,-2,0)
40.84	2.2097	67.0	(2,-1,-1,2)
40.84	2.2097	33.5	(1,1,-2,2)
41.56	2.1729	55.4	(2,0,-2,1)
43.02	2.1024	6.6	(0,0,0,4)
47.75	1.9047	4.7	(1,0,-1,4)
52.14	1.7543	4.9	(2,0,-2,3)
53.93	1.7003	1.6	(3,-1,-2,0)
55.11	1.6666	2.1	(3,-1,-2,1)
58.56	1.5763	2.5	(3,-1,-2,2)
58.56	1.5763	1.2	(2,1,-3,2)
58.60	1.5754	12.6	(1,0,-1,5)
61.88	1.4995	12.9	(3,0,-3,0)
64.05	1.4538	14.4	(3,-2,-1,3)
64.05	1.4538	28.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.03567

eV/atom

Energy/atom

-7.22830

eV/atom

Energy above Hull

0.0206

eV/atom

Uncorrected Energy

-7.2283

eV/atom

Volume/atom

16.38

Å³

c/a Ratio

1.6190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3250

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.072900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.774

Family

Fe-rich Alloy

Matrix Element

Fe · 0.667

Related Tasks

Related computation task IDs (2)

aaaeitud aaaezefo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102431

Reference Citation

The crystal structure and related material properties of TbFe2 were obtained from the Materials Project database (MP-ID: mp-1102431, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_TbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19444500
_cell_length_b   5.19444497
_cell_length_c   8.40955800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbFe2
_chemical_formula_sum   'Tb4 Fe8'
_cell_volume   196.50883214
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.33333300  0.66666700  0.43686800  1.0
  Tb  Tb1  1  0.66666700  0.33333300  0.56313200  1.0
  Tb  Tb2  1  0.66666700  0.33333300  0.93686800  1.0
  Tb  Tb3  1  0.33333300  0.66666700  0.06313200  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.83525400  0.16474600  0.25000000  1.0
  Fe  Fe7  1  0.83525400  0.67050800  0.25000000  1.0
  Fe  Fe8  1  0.32949200  0.16474600  0.25000000  1.0
  Fe  Fe9  1  0.16474600  0.83525400  0.75000000  1.0
  Fe  Fe10  1  0.16474600  0.32949200  0.75000000  1.0
  Fe  Fe11  1  0.67050800  0.83525400  0.75000000  1.0

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