Gd2AgRh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006068 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Gd2AgRh

MP-ID

mp-1006068

Elements

Sites

Density

9.7953

g/cm³

Volume

89.05

Å³

Cell a

5.0124

Cell b

5.0124

Cell c

5.0124

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 8)

2θ	d (Å)	I	hkl
25.13	3.5443	3.6	(1,1,0)
35.83	2.5062	100.0	(2,1,1)
44.26	2.0463	1.2	(2,0,0)
51.57	1.7722	17.5	(2,2,0)
58.20	1.5851	1.7	(3,2,1)
64.39	1.4470	35.4	(3,1,0)
75.93	1.2531	10.9	(4,2,2)
86.92	1.1208	15.8	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.50599

eV/atom

Energy/atom

-33.57752

eV/atom

Energy above Hull

0.0138

eV/atom

Uncorrected Energy

-33.5775

eV/atom

Volume/atom

22.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.6534

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.164560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.042%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4691

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.925

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnxjp aaadwepv aaaehcvm aaaesfah aaafslld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006068

Reference Citation

The crystal structure and related material properties of Gd2AgRh were obtained from the Materials Project database (MP-ID: mp-1006068, 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_Gd2AgRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01238463
_cell_length_b   5.01238463
_cell_length_c   5.01238463
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2AgRh
_chemical_formula_sum   'Gd2 Ag1 Rh1'
_cell_volume   89.04676988
_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
  Gd  Gd1  1  0.49999900  0.49999900  0.49999900  1.0
  Ag  Ag2  1  0.25000000  0.25000000  0.25000000  1.0
  Rh  Rh3  1  0.74999900  0.74999900  0.74999900  1.0

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