U6Fe16Si7C

高熵材料 HEA

MP-ID: mp-642273 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

U6Fe16Si7C

MP-ID

mp-642273

Elements

Sites

Density

10.7486

g/cm³

Volume

390.91

Å³

Cell a

8.2072

Cell b

8.2072

Cell c

8.2072

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

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
13.21	6.7012	8.5	(1,1,1)
15.27	5.8034	9.0	(1,1,0)
21.66	4.1036	9.1	(2,1,1)
26.60	3.3506	100.0	(2,2,2)
30.81	2.9017	25.9	(2,2,0)
33.66	2.6628	24.8	(3,1,1)
34.56	2.5954	18.6	(3,2,1)
37.98	2.3692	36.1	(3,3,2)
40.38	2.2337	98.1	(3,3,1)
44.14	2.0518	97.7	(4,2,2)
46.28	1.9619	1.2	(4,3,2)
46.97	1.9345	20.0	(4,1,1)
49.68	1.8352	5.1	(4,3,1)
51.64	1.7700	3.5	(4,4,3)
52.28	1.7498	13.3	(4,4,2)
54.80	1.6753	4.2	(4,4,4)
56.63	1.6253	26.4	(5,3,3)
57.24	1.6096	8.7	(5,3,2)
59.61	1.5510	1.6	(5,2,1)
61.35	1.5111	21.4	(5,4,2)
64.19	1.4508	6.6	(4,4,0)
65.87	1.4180	24.9	(5,5,3)
66.42	1.4075	4.4	(5,5,4)
68.61	1.3679	24.2	(5,5,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.39973

eV/atom

Energy/atom

-8.74896

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.7490

eV/atom

Volume/atom

13.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3454

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.533

Element Family

3d-TM

Solute Fraction

0.467

Interstitial Fraction

0.267

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1101

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2293

J/mol·K

Ω Parameter

0.7665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2376

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaaceome aaadbagp aaadwadb aaaepray

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642273

Reference Citation

The crystal structure and related material properties of U6Fe16Si7C were obtained from the Materials Project database (MP-ID: mp-642273, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_U6Fe16Si7C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20720739
_cell_length_b   8.20720739
_cell_length_c   8.20720739
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U6Fe16Si7C
_chemical_formula_sum   'U6 Fe16 Si7 C1'
_cell_volume   390.90500025
_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  0.21432200  0.21432200  0.78567800  1.0
  U  U1  1  0.78567800  0.21432200  0.78567800  1.0
  U  U2  1  0.78567800  0.78567800  0.21432200  1.0
  U  U3  1  0.78567800  0.21432200  0.21432200  1.0
  U  U4  1  0.21432200  0.78567800  0.78567800  1.0
  U  U5  1  0.21432200  0.78567800  0.21432200  1.0
  Fe  Fe6  1  0.37750500  0.86748500  0.37750500  1.0
  Fe  Fe7  1  0.82510600  0.82510600  0.82510600  1.0
  Fe  Fe8  1  0.52468200  0.82510600  0.82510600  1.0
  Fe  Fe9  1  0.47531800  0.17489400  0.17489400  1.0
  Fe  Fe10  1  0.82510600  0.52468200  0.82510600  1.0
  Fe  Fe11  1  0.82510600  0.82510600  0.52468200  1.0
  Fe  Fe12  1  0.17489400  0.17489400  0.47531800  1.0
  Fe  Fe13  1  0.13251500  0.62249500  0.62249500  1.0
  Fe  Fe14  1  0.17489400  0.47531800  0.17489400  1.0
  Fe  Fe15  1  0.62249500  0.62249500  0.62249500  1.0
  Fe  Fe16  1  0.86748500  0.37750500  0.37750500  1.0
  Fe  Fe17  1  0.62249500  0.13251500  0.62249500  1.0
  Fe  Fe18  1  0.62249500  0.62249500  0.13251500  1.0
  Fe  Fe19  1  0.17489400  0.17489400  0.17489400  1.0
  Fe  Fe20  1  0.37750500  0.37750500  0.37750500  1.0
  Fe  Fe21  1  0.37750500  0.37750500  0.86748500  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
  C  C29  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link