V11FeSi3As

高熵材料 HEA

MP-ID: mp-3295862 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

V11FeSi3As

MP-ID

mp-3295862

Elements

Sites

Density

6.3882

g/cm³

Volume

201.55

Å³

Cell a

4.6559

Cell b

4.6519

Cell c

9.3057

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
9.50	9.3057	7.4	(0,0,1)
19.06	4.6559	4.3	(1,0,0)
19.07	4.6529	5.6	(0,0,2)
19.08	4.6519	3.0	(0,1,0)
21.34	4.1638	6.0	(1,0,1)
21.35	4.1609	8.9	(0,1,1)
27.09	3.2912	2.6	(1,0,2)
27.10	3.2908	2.6	(1,1,0)
27.11	3.2897	4.5	(0,1,2)
28.78	3.1025	9.4	(1,1,1)
28.78	3.1019	1.8	(0,0,3)
33.35	2.6867	6.6	(1,1,2)
34.75	2.5815	4.8	(1,0,3)
34.76	2.5808	1.9	(0,1,3)
38.68	2.3280	42.8	(2,0,0)
38.70	2.3264	47.1	(0,0,4)
38.71	2.3259	47.1	(0,2,0)
39.92	2.2584	1.5	(2,0,1)
39.94	2.2572	5.3	(1,1,3)
39.95	2.2565	1.1	(0,2,1)
43.47	2.0819	62.6	(2,0,2)
43.47	2.0818	100.0	(2,1,0)
43.49	2.0811	94.3	(1,0,4)
43.49	2.0807	59.0	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.49586

eV/atom

Energy/atom

-13.64758

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6476

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

1.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0049

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.688

Element Family

3d-TM

Solute Fraction

0.313

Interstitial Fraction

0.188

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9180

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6326

J/mol·K

Ω Parameter

0.5856

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.846%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1599

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6622

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295862

Reference Citation

The crystal structure and related material properties of V11FeSi3As were obtained from the Materials Project database (MP-ID: mp-3295862, 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_V11FeSi3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65593803
_cell_length_b   4.65187444
_cell_length_c   9.30569170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V11FeSi3As
_chemical_formula_sum   'V11 Fe1 Si3 As1'
_cell_volume   201.55047951
_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
  V  V0  1  0.00262701  0.50000000  0.13048289  1.0
  V  V1  1  0.99814222  0.50000000  0.62260129  1.0
  V  V2  1  0.49936856  0.24942527  0.74536754  1.0
  V  V3  1  0.49936856  0.24942527  0.25463246  1.0
  V  V4  1  0.75681864  0.00000000  0.00000000  1.0
  V  V5  1  0.00262701  0.50000000  0.86951711  1.0
  V  V6  1  0.99814222  0.50000000  0.37739871  1.0
  V  V7  1  0.49936856  0.75057473  0.74536754  1.0
  V  V8  1  0.49936856  0.75057473  0.25463246  1.0
  V  V9  1  0.24752661  0.00000000  0.00000000  1.0
  V  V10  1  0.24820195  0.00000000  0.50000000  1.0
  Fe  Fe11  1  0.74699482  0.00000000  0.50000000  1.0
  Si  Si12  1  0.49749653  0.50000000  0.50000000  1.0
  Si  Si13  1  0.00189730  0.00000000  0.74857436  1.0
  Si  Si14  1  0.00189730  0.00000000  0.25142564  1.0
  As  As15  1  0.50015814  0.50000000  0.00000000  1.0

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