YMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022917 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YMg6Fe

MP-ID

mp-1022917

Elements

Sites

Density

2.7015

g/cm³

Volume

357.22

Å³

Cell a

4.9696

Cell b

6.3247

Cell c

11.3651

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.59	5.6825	14.3	(0,0,2)
16.04	5.5266	57.7	(0,1,1)
17.85	4.9696	2.7	(1,0,0)
23.79	3.7409	18.5	(1,0,2)
24.08	3.6953	13.6	(1,1,1)
27.44	3.2500	3.0	(0,1,3)
28.22	3.1623	8.7	(0,2,0)
31.49	2.8413	6.0	(0,0,4)
32.40	2.7633	40.1	(0,2,2)
32.93	2.7200	21.9	(1,1,3)
33.59	2.6680	1.1	(1,2,0)
36.15	2.4848	41.9	(2,0,0)
36.43	2.4666	73.1	(1,0,4)
37.23	2.4151	100.0	(1,2,2)
39.59	2.2767	2.7	(2,0,2)
39.77	2.2663	11.4	(2,1,1)
42.25	2.1391	2.9	(0,1,5)
42.79	2.1135	1.0	(0,2,4)
43.67	2.0729	4.1	(0,3,1)
45.98	1.9740	1.5	(2,1,3)
46.20	1.9648	7.0	(1,1,5)
46.48	1.9538	4.2	(2,2,0)
46.70	1.9449	7.5	(1,2,4)
47.53	1.9131	2.2	(1,3,1)

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Energy Properties

Formation Energy/atom

0.16934

eV/atom

Energy/atom

-2.92590

eV/atom

Energy above Hull

0.1981

eV/atom

Uncorrected Energy

-2.9259

eV/atom

Volume/atom

22.33

Å³

c/a Ratio

2.2869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5671

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.4346

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.743%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1787

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgfmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022917

Reference Citation

The crystal structure and related material properties of YMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022917, 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_YMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96964100
_cell_length_b   6.32468500
_cell_length_c   11.36507700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg6Fe
_chemical_formula_sum   'Y2 Mg12 Fe2'
_cell_volume   357.22043906
_cell_formula_units_Z   2
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  0.81583800  1.0
  Y  Y1  1  0.00000000  0.50000000  0.31583800  1.0
  Mg  Mg2  1  0.00000000  0.76136900  0.57727500  1.0
  Mg  Mg3  1  0.00000000  0.23863100  0.57727500  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83488200  1.0
  Mg  Mg5  1  0.50000000  0.25416400  0.92613200  1.0
  Mg  Mg6  1  0.50000000  0.74583600  0.92613200  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.67219000  1.0
  Mg  Mg8  1  0.00000000  0.26136900  0.07727500  1.0
  Mg  Mg9  1  0.00000000  0.73863100  0.07727500  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33488200  1.0
  Mg  Mg11  1  0.50000000  0.75416400  0.42613200  1.0
  Mg  Mg12  1  0.50000000  0.24583600  0.42613200  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.17219000  1.0
  Fe  Fe14  1  0.50000000  0.00000000  0.67027600  1.0
  Fe  Fe15  1  0.50000000  0.50000000  0.17027600  1.0

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