Gd(AlC)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104806 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Gd(AlC)3

MP-ID

mp-1104806

Elements

Sites

Density

5.1417

g/cm³

Volume

177.13

Å³

Cell a

3.4304

Cell b

3.4304

Cell c

17.3803

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
10.18	8.6902	100.0	(0,0,0,2)
20.44	4.3451	24.9	(0,0,0,4)
30.08	2.9708	12.0	(1,0,-1,0)
30.08	2.9708	6.0	(1,-1,0,0)
30.87	2.8967	8.1	(0,0,0,6)
31.83	2.8111	66.7	(1,0,-1,2)
31.83	2.8111	33.3	(1,-1,0,2)
36.64	2.4524	43.9	(1,0,-1,4)
36.64	2.4524	21.9	(1,-1,0,4)
39.92	2.2584	4.1	(1,0,-1,5)
39.92	2.2584	2.1	(1,-1,0,5)
41.57	2.1725	15.4	(0,0,0,8)
43.64	2.0740	41.3	(1,0,-1,6)
52.16	1.7537	10.7	(1,0,-1,8)
52.66	1.7380	1.5	(0,0,0,10)
53.42	1.7152	8.7	(1,1,-2,0)
53.42	1.7152	17.4	(2,-1,-1,0)
54.53	1.6828	3.5	(1,1,-2,2)
54.53	1.6828	6.9	(2,-1,-1,2)
56.87	1.6191	1.0	(1,0,-1,9)
57.79	1.5954	3.3	(1,1,-2,4)
57.79	1.5954	6.5	(2,-1,-1,4)
61.85	1.5002	16.2	(1,0,-1,10)
62.53	1.4854	1.7	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-0.39570

eV/atom

Energy/atom

-13.74355

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7436

eV/atom

Volume/atom

12.65

Å³

c/a Ratio

5.0665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9994

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.079040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.3435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5331

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.053

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnopv aaadsnky aaaekozg aaaeruya aaafcfmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104806

Reference Citation

The crystal structure and related material properties of Gd(AlC)3 were obtained from the Materials Project database (MP-ID: mp-1104806, 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(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43043159
_cell_length_b   3.43043159
_cell_length_c   17.38033064
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(AlC)3
_chemical_formula_sum   'Gd2 Al6 C6'
_cell_volume   177.12760273
_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
  Gd  Gd0  1  0.00000000  -0.00000000  0.50000000  1.0
  Gd  Gd1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al2  1  0.33333300  0.66666700  0.36498170  1.0
  Al  Al3  1  0.66666700  0.33333300  0.63501830  1.0
  Al  Al4  1  0.66666700  0.33333300  0.86498170  1.0
  Al  Al5  1  0.33333300  0.66666700  0.13501830  1.0
  Al  Al6  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al7  1  0.66666700  0.33333300  0.25000000  1.0
  C  C8  1  0.33333300  0.66666700  0.90501095  1.0
  C  C9  1  0.66666700  0.33333300  0.09498905  1.0
  C  C10  1  0.66666700  0.33333300  0.40501095  1.0
  C  C11  1  0.33333300  0.66666700  0.59498905  1.0
  C  C12  1  0.33333300  0.66666700  0.25000000  1.0
  C  C13  1  0.66666700  0.33333300  0.75000000  1.0

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