TiAgF6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-990248 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiAgF6

MP-ID

mp-990248

Elements

Sites

Density

3.6697

g/cm³

Volume

122.05

Å³

Cell a

5.2629

Cell b

5.4579

Cell c

5.6168

α Angle

116.58

β Angle

89.59

γ Angle

118.70

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.32	4.8440	10.4	(0,0,1)
19.94	4.4518	10.5	(1,0,0)
19.98	4.4429	22.3	(0,1,-1)
20.07	4.4244	16.2	(1,-1,0)
21.52	4.1290	73.5	(0,1,0)
23.13	3.8450	72.5	(1,-1,1)
23.28	3.8202	100.0	(1,0,-1)
30.66	2.9157	37.7	(1,0,1)
30.95	2.8896	47.5	(1,-1,-1)
32.01	2.7962	46.6	(0,1,-2)
32.86	2.7258	63.3	(1,1,-1)
32.90	2.7220	31.0	(1,-2,1)
34.07	2.6313	72.2	(2,-1,0)
34.97	2.5659	2.6	(0,1,1)
36.96	2.4323	1.4	(1,-2,0)
37.00	2.4294	5.6	(1,-1,2)
37.12	2.4220	2.2	(0,0,2)
37.27	2.4125	4.7	(1,0,-2)
37.74	2.3836	2.3	(0,2,-1)
38.79	2.3216	11.7	(2,-1,1)
38.85	2.3178	22.9	(1,-2,2)
38.98	2.3108	14.1	(1,1,-2)
39.79	2.2655	4.8	(2,-2,1)
39.84	2.2626	4.2	(2,0,-1)

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Energy Properties

Formation Energy/atom

1.80275

eV/atom

Energy/atom

-0.97548

eV/atom

Energy above Hull

4.6571

eV/atom

Uncorrected Energy

-0.6290

eV/atom

Volume/atom

15.26

Å³

c/a Ratio

1.0672

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8639

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

7.1295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.986%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9770

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaceiwm aaaceizc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-990248

Reference Citation

The crystal structure and related material properties of TiAgF6 were obtained from the Materials Project database (MP-ID: mp-990248, 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_TiAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26292000
_cell_length_b   5.45788293
_cell_length_c   5.61679386
_cell_angle_alpha   116.57862846
_cell_angle_beta   89.59001623
_cell_angle_gamma   118.69593535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgF6
_chemical_formula_sum   'Ti1 Ag1 F6'
_cell_volume   122.05155752
_cell_formula_units_Z   1
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  0.50000000  0.00000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.42306900  0.00389900  0.29093100  1.0
  F  F3  1  0.57693100  0.99610100  0.70906900  1.0
  F  F4  1  0.25693200  0.41344300  0.72737600  1.0
  F  F5  1  0.74306800  0.58655700  0.27262400  1.0
  F  F6  1  0.84927200  0.64150800  0.74120400  1.0
  F  F7  1  0.15072800  0.35849200  0.25879600  1.0

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