Gd(Al2Cu)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-973553 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Gd(Al2Cu)4

MP-ID

mp-973553

Elements

Sites

Density

5.3488

g/cm³

Volume

194.74

Å³

Cell a

5.0952

Cell b

6.6924

Cell c

6.6923

α Angle

98.46

β Angle

67.49

γ Angle

112.51

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.33	6.1824	56.7	(0,1,0)
14.33	6.1823	56.7	(0,0,1)
20.14	4.4091	27.3	(1,-1,1)
20.17	4.4019	27.1	(1,0,1)
20.17	4.4019	27.1	(1,-1,0)
20.20	4.3959	26.9	(1,0,0)
20.31	4.3728	14.8	(0,1,-1)
20.32	4.3703	14.8	(0,1,1)
28.73	3.1069	19.6	(1,-2,1)
28.73	3.1069	19.6	(1,-1,2)
28.76	3.1039	19.6	(1,-2,0)
28.76	3.1039	19.6	(1,0,2)
28.81	3.0993	19.5	(1,1,1)
28.81	3.0993	19.5	(1,-1,-1)
28.82	3.0977	19.5	(1,1,0)
28.82	3.0977	19.5	(1,0,-1)
28.88	3.0912	80.3	(0,2,0)
28.88	3.0911	80.3	(0,0,2)
32.37	2.7655	16.6	(0,2,-1)
32.37	2.7654	16.6	(0,1,-2)
32.39	2.7642	16.6	(0,2,1)
32.39	2.7642	16.6	(0,1,2)
35.23	2.5476	4.7	(2,-1,1)
35.42	2.5341	29.8	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.34172

eV/atom

Energy/atom

-11.16025

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1603

eV/atom

Volume/atom

14.98

Å³

c/a Ratio

1.3135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2435

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.037190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

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

0.7927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1884

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.036

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyib aaadsozh aaaelsjp aaaerfgx aaafiejy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973553

Reference Citation

The crystal structure and related material properties of Gd(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-973553, 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_Gd(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09517460
_cell_length_b   6.69240503
_cell_length_c   6.69233017
_cell_angle_alpha   98.45900128
_cell_angle_beta   67.48578791
_cell_angle_gamma   112.51377509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(Al2Cu)4
_chemical_formula_sum   'Gd1 Al8 Cu4'
_cell_volume   194.74278130
_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
  Gd  Gd0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.28060885  0.78037401  0.21963356  1.0
  Al  Al2  1  0.50000096  0.21953141  0.21952997  1.0
  Al  Al3  1  0.65108165  0.65147373  0.34851593  1.0
  Al  Al4  1  -0.00000679  0.34841291  0.34841659  1.0
  Al  Al5  1  0.00000679  0.65158609  0.65158241  1.0
  Al  Al6  1  0.34891935  0.34852627  0.65148307  1.0
  Al  Al7  1  0.71939215  0.21962699  0.78036644  1.0
  Al  Al8  1  0.49999904  0.78046959  0.78047103  1.0
  Cu  Cu9  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu10  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu12  1  0.50000100  0.00000000  0.50000000  1.0

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