Y(Mg4Al3)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-981988 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Y(Mg4Al3)4

MP-ID

mp-981988

Elements

Sites

Density

2.2541

g/cm³

Volume

590.48

Å³

Cell a

9.2391

Cell b

9.2391

Cell c

9.2391

α Angle

110.19

β Angle

110.19

γ Angle

110.19

Space Group

R3m

Point Group

Crystal System

Trigonal

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
11.68	7.5769	9.4	(1,-1,0)
11.68	7.5769	18.7	(1,0,-1)
12.01	7.3701	12.5	(1,0,0)
16.78	5.2831	9.7	(1,1,-1)
20.30	4.3745	4.9	(2,-1,-1)
20.49	4.3336	11.0	(2,0,-1)
21.06	4.2175	2.3	(1,1,0)
24.15	3.6851	6.0	(2,0,0)
26.45	3.3694	6.9	(2,1,-2)
26.90	3.3139	5.7	(2,1,-1)
29.00	3.0787	4.9	(3,-1,-1)
31.23	2.8638	6.5	(3,-1,-2)
31.36	2.8522	4.5	(3,0,-2)
31.75	2.8184	4.7	(3,0,-1)
32.39	2.7645	1.9	(1,0,2)
32.39	2.7645	3.8	(2,1,0)
33.94	2.6415	9.5	(2,-2,2)
33.94	2.6415	4.8	(2,2,-2)
35.55	2.5256	54.6	(3,0,-3)
35.66	2.5177	35.2	(3,-2,-2)
36.01	2.4943	65.2	(3,-2,1)
36.01	2.4943	32.6	(3,1,-2)
36.58	2.4567	100.0	(3,0,0)
38.52	2.3369	5.1	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.04880

eV/atom

Energy/atom

-2.72272

eV/atom

Energy above Hull

0.0171

eV/atom

Uncorrected Energy

-2.7227

eV/atom

Volume/atom

20.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.552

Element Family

Alkali-AlkEarth

Solute Fraction

0.448

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

0.7268

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.280%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1512

smaller = more stable mixing

VEC

2.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.866

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaednsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981988

Reference Citation

The crystal structure and related material properties of Y(Mg4Al3)4 were obtained from the Materials Project database (MP-ID: mp-981988, 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_Y(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23914175
_cell_length_b   9.23914175
_cell_length_c   9.23914188
_cell_angle_alpha   110.18700118
_cell_angle_beta   110.18700118
_cell_angle_gamma   110.18700656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(Mg4Al3)4
_chemical_formula_sum   'Y1 Mg16 Al12'
_cell_volume   590.48114555
_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  0.62925600  0.62925600  0.62925600  1.0
  Mg  Mg1  1  0.34577100  0.00433900  0.00433900  1.0
  Mg  Mg2  1  0.28234500  0.68456500  0.68456500  1.0
  Mg  Mg3  1  0.00188700  0.00188700  0.00188700  1.0
  Mg  Mg4  1  0.71990400  0.38953000  0.38953000  1.0
  Mg  Mg5  1  0.99868800  0.60574300  0.31124900  1.0
  Mg  Mg6  1  0.60574300  0.31124900  0.99868800  1.0
  Mg  Mg7  1  0.38953000  0.71990400  0.38953000  1.0
  Mg  Mg8  1  0.00433900  0.34577100  0.00433900  1.0
  Mg  Mg9  1  0.31124900  0.99868800  0.60574300  1.0
  Mg  Mg10  1  0.68456500  0.68456500  0.28234500  1.0
  Mg  Mg11  1  0.68456500  0.28234500  0.68456500  1.0
  Mg  Mg12  1  0.31124900  0.60574300  0.99868800  1.0
  Mg  Mg13  1  0.00433900  0.00433900  0.34577100  1.0
  Mg  Mg14  1  0.38953000  0.38953000  0.71990400  1.0
  Mg  Mg15  1  0.60574300  0.99868800  0.31124900  1.0
  Mg  Mg16  1  0.99868800  0.31124900  0.60574300  1.0
  Al  Al17  1  0.18912100  0.37217600  0.37217600  1.0
  Al  Al18  1  0.82594600  0.18962300  0.18962300  1.0
  Al  Al19  1  0.99849200  0.81369600  0.63479000  1.0
  Al  Al20  1  0.37217600  0.37217600  0.18912100  1.0
  Al  Al21  1  0.63479000  0.99849200  0.81369600  1.0
  Al  Al22  1  0.18962300  0.18962300  0.82594600  1.0
  Al  Al23  1  0.81369600  0.99849200  0.63479000  1.0
  Al  Al24  1  0.81369600  0.63479000  0.99849200  1.0
  Al  Al25  1  0.18962300  0.82594600  0.18962300  1.0
  Al  Al26  1  0.63479000  0.81369600  0.99849200  1.0
  Al  Al27  1  0.37217600  0.18912100  0.37217600  1.0
  Al  Al28  1  0.99849200  0.63479000  0.81369600  1.0

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