Zr2MnInFe8

高熵材料 HEA

MP-ID: mp-3293584 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zr2MnInFe8

MP-ID

mp-3293584

Elements

Sites

Density

7.7931

g/cm³

Volume

170.24

Å³

Cell a

4.9365

Cell b

4.9365

Cell c

8.5554

α Angle

106.77

β Angle

73.23

γ Angle

120.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.97	8.0667	5.4	(0,0,1)
21.10	4.2100	6.8	(1,-1,1)
27.84	3.2042	6.1	(1,0,2)
33.33	2.6882	1.5	(1,-1,3)
33.33	2.6882	3.0	(1,0,-2)
36.38	2.4694	43.7	(1,0,3)
36.38	2.4694	21.8	(1,-1,-2)
36.40	2.4683	66.2	(2,-1,1)
38.13	2.3602	1.5	(2,-1,2)
38.13	2.3602	1.5	(1,1,1)
42.95	2.1060	25.5	(1,-1,4)
42.95	2.1060	51.0	(1,0,-3)
42.96	2.1053	50.0	(2,-1,3)
42.96	2.1053	100.0	(2,-1,-1)
42.97	2.1050	25.4	(2,-2,2)
42.97	2.1050	50.7	(2,0,0)
44.95	2.0167	19.6	(0,0,4)
44.98	2.0155	61.3	(2,0,2)
65.46	1.4259	3.6	(1,-1,6)
65.46	1.4259	7.2	(1,0,-5)
65.49	1.4253	3.7	(3,-1,4)
65.49	1.4253	14.7	(1,-3,4)
65.49	1.4253	3.7	(2,-3,-1)
65.50	1.4251	3.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.13202

eV/atom

Energy/atom

-16.63774

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6377

eV/atom

Volume/atom

14.19

Å³

c/a Ratio

1.7331

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.5895

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.120940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

2.7159

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1901

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293584

Reference Citation

The crystal structure and related material properties of Zr2MnInFe8 were obtained from the Materials Project database (MP-ID: mp-3293584, 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_Zr2MnInFe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93651148
_cell_length_b   4.93651104
_cell_length_c   8.55540089
_cell_angle_alpha   106.76834446
_cell_angle_beta   73.23165418
_cell_angle_gamma   120.00000538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnInFe8
_chemical_formula_sum   'Zr2 Mn1 In1 Fe8'
_cell_volume   170.24225512
_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
  Zr  Zr0  1  0.99708840  0.00291160  0.00873380  1.0
  Zr  Zr1  1  0.50207958  0.49792042  0.49376027  1.0
  Mn  Mn2  1  0.87435135  0.12564865  0.37694496  1.0
  In  In3  1  0.37533126  0.62466874  0.87400722  1.0
  Fe  Fe4  1  0.43724476  0.56275524  0.19066718  1.0
  Fe  Fe5  1  0.93784500  0.06215500  0.68272216  1.0
  Fe  Fe6  1  0.43724476  0.06515870  0.19066718  1.0
  Fe  Fe7  1  0.93784500  0.55841117  0.68272216  1.0
  Fe  Fe8  1  0.18812181  0.81187819  0.43563256  1.0
  Fe  Fe9  1  0.68641595  0.31358405  0.94075414  1.0
  Fe  Fe10  1  0.93484130  0.56275524  0.19066718  1.0
  Fe  Fe11  1  0.44158883  0.06215500  0.68272216  1.0

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