U6Fe16Si7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642279 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

U6Fe16Si7

MP-ID

mp-642279

Elements

Sites

Density

10.6555

g/cm³

Volume

392.45

Å³

Cell a

8.2180

Cell b

8.2180

Cell c

8.2180

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
13.19	6.7100	4.1	(1,1,1)
15.25	5.8110	8.6	(1,1,0)
21.63	4.1090	13.3	(2,1,1)
26.57	3.3550	95.6	(2,2,2)
30.77	2.9055	22.4	(2,2,0)
33.61	2.6663	17.9	(3,2,2)
34.51	2.5988	19.9	(3,2,1)
37.93	2.3723	33.7	(3,3,2)
40.32	2.2367	80.7	(3,3,3)
44.08	2.0545	100.0	(4,2,2)
46.21	1.9645	1.3	(4,3,2)
46.91	1.9370	17.1	(4,3,3)
49.61	1.8376	6.9	(4,3,1)
51.57	1.7723	2.7	(4,4,3)
52.21	1.7521	17.3	(4,4,2)
54.72	1.6775	4.9	(4,4,4)
56.55	1.6274	19.9	(5,3,3)
57.15	1.6117	5.9	(5,3,2)
59.52	1.5531	1.9	(5,4,3)
61.26	1.5131	22.1	(5,4,4)
64.10	1.4528	7.8	(4,4,0)
65.77	1.4199	17.6	(5,5,3)
66.32	1.4094	4.5	(5,5,4)
68.51	1.3697	18.1	(5,5,2)

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Energy Properties

Formation Energy/atom

-0.36795

eV/atom

Energy/atom

-8.68678

eV/atom

Energy above Hull

0.0112

eV/atom

Uncorrected Energy

-8.7039

eV/atom

Volume/atom

13.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.241

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.7547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1931

smaller = more stable mixing

VEC

6.783

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.644

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaaceomd aaadwmxb aaaeavvs aaaesmny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642279

Reference Citation

The crystal structure and related material properties of U6Fe16Si7 were obtained from the Materials Project database (MP-ID: mp-642279, 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_U6Fe16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21798653
_cell_length_b   8.21798653
_cell_length_c   8.21798653
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U6Fe16Si7
_chemical_formula_sum   'U6 Fe16 Si7'
_cell_volume   392.44723783
_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
  U  U0  1  0.78187400  0.21812600  0.78187400  1.0
  U  U1  1  0.21812600  0.78187400  0.21812600  1.0
  U  U2  1  0.21812600  0.21812600  0.78187400  1.0
  U  U3  1  0.78187400  0.78187400  0.21812600  1.0
  U  U4  1  0.21812600  0.78187400  0.78187400  1.0
  U  U5  1  0.78187400  0.21812600  0.21812600  1.0
  Fe  Fe6  1  0.17054400  0.17054400  0.17054400  1.0
  Fe  Fe7  1  0.17054400  0.17054400  0.48836900  1.0
  Fe  Fe8  1  0.82945600  0.82945600  0.51163100  1.0
  Fe  Fe9  1  0.82945600  0.51163100  0.82945600  1.0
  Fe  Fe10  1  0.62188300  0.13435100  0.62188300  1.0
  Fe  Fe11  1  0.82945600  0.82945600  0.82945600  1.0
  Fe  Fe12  1  0.37811700  0.37811700  0.37811700  1.0
  Fe  Fe13  1  0.62188300  0.62188300  0.62188300  1.0
  Fe  Fe14  1  0.48836900  0.17054400  0.17054400  1.0
  Fe  Fe15  1  0.51163100  0.82945600  0.82945600  1.0
  Fe  Fe16  1  0.17054400  0.48836900  0.17054400  1.0
  Fe  Fe17  1  0.62188300  0.62188300  0.13435100  1.0
  Fe  Fe18  1  0.37811700  0.37811700  0.86564900  1.0
  Fe  Fe19  1  0.86564900  0.37811700  0.37811700  1.0
  Fe  Fe20  1  0.37811700  0.86564900  0.37811700  1.0
  Fe  Fe21  1  0.13435100  0.62188300  0.62188300  1.0
  Si  Si22  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si23  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si24  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si25  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si26  1  0.00000000  0.50000000  0.50000000  1.0
  Si  Si27  1  0.00000000  0.50000000  0.00000000  1.0
  Si  Si28  1  0.50000000  0.00000000  0.00000000  1.0

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