Y(Mn2Fe)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-982188 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Y(Mn2Fe)4

MP-ID

mp-982188

Elements

Sites

Density

7.5776

g/cm³

Volume

164.74

Å³

Cell a

6.3657

Cell b

6.3657

Cell c

6.3657

α Angle

97.87

β Angle

97.87

γ Angle

136.57

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.98	5.9140	2.9	(1,-1,0)
21.25	4.1818	5.2	(1,-1,1)
30.22	2.9570	2.7	(2,-2,0)
30.52	2.9292	24.2	(2,-1,0)
33.89	2.6448	9.4	(2,-2,1)
37.49	2.3992	41.1	(2,-1,-2)
38.21	2.3552	17.1	(1,1,-1)
43.27	2.0909	77.5	(2,-2,2)
43.49	2.0810	100.0	(1,0,-3)
44.13	2.0521	85.0	(2,0,-2)
46.04	1.9713	9.8	(3,-3,0)
48.69	1.8702	27.4	(3,-3,1)
48.89	1.8631	26.1	(3,-2,-2)
49.48	1.8422	56.0	(3,-1,-1)
51.99	1.7589	5.4	(2,0,-3)
56.07	1.6402	3.5	(3,-3,2)
58.56	1.5763	1.1	(3,-2,-3)
59.08	1.5636	1.2	(3,-1,-3)
61.32	1.5117	7.8	(1,1,-4)
62.86	1.4785	8.2	(4,-4,0)
63.02	1.4750	6.7	(4,-3,-2)
63.52	1.4646	11.5	(4,-2,0)
64.35	1.4477	2.7	(2,1,-3)
65.02	1.4344	8.3	(4,-4,1)

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Energy Properties

Formation Energy/atom

0.08932

eV/atom

Energy/atom

-8.65570

eV/atom

Energy above Hull

0.1052

eV/atom

Uncorrected Energy

-8.6557

eV/atom

Volume/atom

12.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4540

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.615

Element Family

3d-TM

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

2.7361

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.873%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1697

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.254

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnof aaadsmoy aaaeajjc aaaetwif aaafcfpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982188

Reference Citation

The crystal structure and related material properties of Y(Mn2Fe)4 were obtained from the Materials Project database (MP-ID: mp-982188, 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_Y(Mn2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36568612
_cell_length_b   6.36568612
_cell_length_c   6.36568612
_cell_angle_alpha   97.86762218
_cell_angle_beta   97.86762218
_cell_angle_gamma   136.57130113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(Mn2Fe)4
_chemical_formula_sum   'Y1 Mn8 Fe4'
_cell_volume   164.74491628
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.00000000  0.35842600  0.35842600  1.0
  Mn  Mn2  1  0.00000000  0.64157500  0.64157500  1.0
  Mn  Mn3  1  0.64157500  0.00000000  0.64157500  1.0
  Mn  Mn4  1  0.35842600  0.00000000  0.35842600  1.0
  Mn  Mn5  1  0.50000000  0.26830300  0.76830300  1.0
  Mn  Mn6  1  0.49999800  0.73169600  0.23169700  1.0
  Mn  Mn7  1  0.73169600  0.49999800  0.23169700  1.0
  Mn  Mn8  1  0.26830300  0.50000000  0.76830300  1.0
  Fe  Fe9  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe10  1  0.99999900  0.99999900  0.50000000  1.0
  Fe  Fe11  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe12  1  0.00000000  0.50000000  0.00000000  1.0

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