GdMgIn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1101056 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

GdMgIn

MP-ID

mp-1101056

Elements

Sites

Density

6.3453

g/cm³

Volume

232.68

Å³

Cell a

7.5586

Cell b

7.5586

Cell c

4.7027

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.53	6.5460	10.7	(1,-1,0,0)
13.53	6.5460	5.4	(1,0,-1,0)
18.87	4.7027	18.6	(0,0,0,1)
23.29	3.8193	3.7	(1,-1,0,1)
23.29	3.8193	1.9	(1,0,-1,1)
23.54	3.7793	8.9	(1,-2,1,0)
23.54	3.7793	9.0	(1,1,-2,0)
23.54	3.7793	9.0	(2,-1,-1,0)
27.25	3.2730	24.9	(2,-2,0,0)
27.25	3.2730	12.5	(2,0,-2,0)
30.34	2.9459	25.6	(1,-2,1,1)
30.34	2.9459	51.2	(2,-1,-1,1)
33.35	2.6864	100.0	(2,-2,0,1)
33.35	2.6864	50.0	(2,0,-2,1)
36.31	2.4741	7.8	(2,-3,1,0)
36.31	2.4741	7.8	(3,-2,-1,0)
36.31	2.4741	7.8	(3,-1,-2,0)
38.28	2.3513	35.0	(0,0,0,2)
40.78	2.2129	1.5	(1,-1,0,2)
41.23	2.1896	7.2	(2,-3,1,1)
41.23	2.1896	7.2	(3,-2,-1,1)
41.23	2.1896	7.2	(3,-1,-2,1)
41.38	2.1820	12.4	(3,-3,0,0)
41.38	2.1820	6.2	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.38598

eV/atom

Energy/atom

-6.54123

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8533

eV/atom

Volume/atom

25.85

Å³

c/a Ratio

0.6222

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.2303

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.091240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2515

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.498

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaekttg aaaezqsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101056

Reference Citation

The crystal structure and related material properties of GdMgIn were obtained from the Materials Project database (MP-ID: mp-1101056, 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_GdMgIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55861437
_cell_length_b   7.55862065
_cell_length_c   4.70267711
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdMgIn
_chemical_formula_sum   'Gd3 Mg3 In3'
_cell_volume   232.68073001
_cell_formula_units_Z   3
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
  Gd  Gd0  1  -0.00000000  0.43464897  -0.00000000  1.0
  Gd  Gd1  1  0.56535455  0.56535046  0.00000000  1.0
  Gd  Gd2  1  0.43464545  0.99999591  0.00000000  1.0
  Mg  Mg3  1  0.99999900  0.75868118  0.50000000  1.0
  Mg  Mg4  1  0.24131845  0.24132099  0.50000000  1.0
  Mg  Mg5  1  0.75868155  0.00000154  0.50000000  1.0
  In  In6  1  0.33332933  0.66666574  0.50000000  1.0
  In  In7  1  0.66667067  0.33333741  0.50000000  1.0
  In  In8  1  0.99999900  0.99999880  0.00000000  1.0

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