TiFeH2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-643945 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TiFeH2

MP-ID

mp-643945

Elements

Sites

Density

5.8449

g/cm³

Volume

60.07

Å³

Cell a

4.6665

Cell b

4.6665

Cell c

2.7836

α Angle

90.00

β Angle

90.00

γ Angle

97.66

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
19.19	4.6249	3.3	(1,0,0)
25.35	3.5128	4.5	(1,-1,0)
32.16	2.7836	1.8	(0,0,1)
37.72	2.3849	16.2	(1,0,1)
38.95	2.3124	96.1	(2,0,0)
41.26	2.1883	19.3	(2,-1,0)
41.39	2.1817	100.0	(1,-1,1)
43.89	2.0627	78.7	(1,1,1)
46.17	1.9661	20.6	(2,1,0)
52.07	1.7564	20.4	(2,-2,0)
53.25	1.7203	1.2	(2,-1,1)
57.38	1.6059	8.8	(2,1,1)
60.25	1.5360	7.8	(2,2,0)
62.53	1.4854	2.1	(2,-2,1)
67.27	1.3918	11.7	(0,0,2)
68.50	1.3697	1.1	(3,-2,0)
69.73	1.3486	19.1	(3,0,1)
70.41	1.3373	23.6	(3,-1,1)
75.73	1.2559	12.6	(3,1,1)
77.70	1.2290	8.2	(3,-2,1)
79.12	1.2104	3.0	(3,2,0)
80.56	1.1925	19.6	(2,0,2)
82.06	1.1744	4.3	(2,-1,2)
82.35	1.1709	1.1	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.35883

eV/atom

Energy/atom

-6.14780

eV/atom

Energy above Hull

0.0922

eV/atom

Uncorrected Energy

-6.0583

eV/atom

Volume/atom

7.51

Å³

c/a Ratio

0.5965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8935

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014870

μB/Å³

Elastic Properties

K_VRH

176.085

GPa

G_VRH

73.984

GPa

Young's Modulus E

194.686

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.380

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.128

Lame λ

126.762

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.9221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

69.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2772

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachrtu aaadsphg aaadxygr aaaeumlb aaafcavi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643945

Reference Citation

The crystal structure and related material properties of TiFeH2 were obtained from the Materials Project database (MP-ID: mp-643945, 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_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66649770
_cell_length_b   4.66649770
_cell_length_c   2.78356000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.66061980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeH2
_chemical_formula_sum   'Ti2 Fe2 H4'
_cell_volume   60.07437278
_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
  Ti  Ti0  1  0.21688600  0.78311400  0.50000000  1.0
  Ti  Ti1  1  0.78311400  0.21688600  0.50000000  1.0
  Fe  Fe2  1  0.29526700  0.29526700  0.00000000  1.0
  Fe  Fe3  1  0.70473300  0.70473300  0.00000000  1.0
  H  H4  1  0.50000000  0.00000000  0.00000000  1.0
  H  H5  1  0.00000000  0.00000000  0.00000000  1.0
  H  H6  1  0.00000000  0.50000000  0.00000000  1.0
  H  H7  1  0.50000000  0.50000000  0.50000000  1.0

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