TmFe4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102205 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TmFe4B

MP-ID

mp-1102205

Elements

Sites

Density

8.6936

g/cm³

Volume

154.00

Å³

Cell a

5.0332

Cell b

5.0308

Cell c

7.0239

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
20.38	4.3582	23.2	(1,0,-1,0)
20.39	4.3561	11.6	(0,1,-1,0)
25.36	3.5119	7.5	(0,0,0,2)
32.75	2.7346	99.0	(1,0,-1,2)
32.76	2.7341	49.5	(0,1,-1,2)
35.68	2.5166	17.3	(2,-1,-1,0)
35.69	2.5154	34.6	(1,1,-2,0)
37.98	2.3691	3.9	(2,-1,-1,1)
38.00	2.3681	7.8	(1,1,-2,1)
38.45	2.3413	12.0	(0,0,0,3)
41.44	2.1791	35.7	(2,0,-2,0)
41.44	2.1791	35.7	(2,-2,0,0)
41.46	2.1780	35.7	(0,2,-2,0)
43.48	2.0812	5.4	(2,0,-2,1)
43.50	2.0803	2.7	(0,2,-2,1)
43.90	2.0625	4.8	(1,0,-1,3)
43.90	2.0623	2.4	(0,1,-1,3)
44.28	2.0456	50.1	(2,-1,-1,2)
44.29	2.0450	100.0	(1,1,-2,2)
52.08	1.7560	21.7	(0,0,0,4)
55.80	1.6475	2.0	(3,-1,-2,0)
55.82	1.6469	2.0	(2,1,-3,0)
55.84	1.6466	2.0	(1,2,-3,0)
56.50	1.6287	6.3	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.25757

eV/atom

Energy/atom

-7.76456

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.7646

eV/atom

Volume/atom

12.83

Å³

c/a Ratio

1.3955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.2742

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.099180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.7716

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2442

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaeflig aaaezduu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102205

Reference Citation

The crystal structure and related material properties of TmFe4B were obtained from the Materials Project database (MP-ID: mp-1102205, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TmFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03323939
_cell_length_b   5.03076591
_cell_length_c   7.02387500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01626182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmFe4B
_chemical_formula_sum   'Tm2 Fe8 B2'
_cell_volume   153.99900432
_cell_formula_units_Z   2
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
  Tm  Tm0  1  0.99997600  0.00000000  0.00000000  1.0
  Tm  Tm1  1  0.99998800  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.33324700  0.66653800  0.00000000  1.0
  Fe  Fe3  1  0.66670900  0.33346200  0.00000000  1.0
  Fe  Fe4  1  0.49998500  0.00000000  0.28607300  1.0
  Fe  Fe5  1  0.49998500  0.50000100  0.28602200  1.0
  Fe  Fe6  1  0.99998400  0.49999900  0.28602200  1.0
  Fe  Fe7  1  0.49998500  0.00000000  0.71392700  1.0
  Fe  Fe8  1  0.49998500  0.50000100  0.71397800  1.0
  Fe  Fe9  1  0.99998400  0.49999900  0.71397800  1.0
  B  B10  1  0.33342600  0.66687800  0.50000000  1.0
  B  B11  1  0.66654700  0.33312200  0.50000000  1.0

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