Gd(Ge2Rh3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102792 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Gd(Ge2Rh3)2

MP-ID

mp-1102792

Elements

Sites

Density

10.4047

g/cm³

Volume

170.01

Å³

Cell a

7.1529

Cell b

7.1529

Cell c

3.8369

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
14.30	6.1946	1.5	(1,0,-1,0)
27.34	3.2619	3.0	(1,0,-1,1)
27.34	3.2619	1.5	(1,-1,0,1)
28.83	3.0973	2.5	(2,0,-2,0)
28.83	3.0973	2.5	(0,2,-2,0)
28.83	3.0973	2.5	(2,-2,0,0)
34.28	2.6162	12.6	(1,1,-2,1)
34.28	2.6162	12.6	(2,-1,-1,1)
34.28	2.6162	12.6	(1,-2,1,1)
37.31	2.4100	100.0	(2,0,-2,1)
37.31	2.4100	50.0	(2,-2,0,1)
38.45	2.3413	8.4	(2,1,-3,0)
38.45	2.3413	16.9	(3,-1,-2,0)
38.45	2.3413	25.3	(3,-2,-1,0)
43.84	2.0649	4.2	(3,0,-3,0)
43.84	2.0649	4.2	(0,3,-3,0)
43.85	2.0649	4.2	(3,-3,0,0)
45.38	1.9986	16.0	(2,1,-3,1)
45.38	1.9986	8.0	(3,-1,-2,1)
45.38	1.9986	16.0	(3,-2,-1,1)
45.38	1.9986	8.0	(2,-3,1,1)
47.39	1.9184	37.4	(0,0,0,2)
50.17	1.8183	6.9	(3,0,-3,1)
50.17	1.8183	6.9	(0,3,-3,1)

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Energy Properties

Formation Energy/atom

-0.74360

eV/atom

Energy/atom

-7.72124

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9318

eV/atom

Volume/atom

15.46

Å³

c/a Ratio

0.5364

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0564

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.041510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.545

Element Family

4d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

1.2457

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.019%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3066

smaller = more stable mixing

VEC

6.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmxqf aaadsucc aaaektvr aaaetyhb aaafsdux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102792

Reference Citation

The crystal structure and related material properties of Gd(Ge2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-1102792, 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(Ge2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15289612
_cell_length_b   7.15289423
_cell_length_c   3.83686051
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99996478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(Ge2Rh3)2
_chemical_formula_sum   'Gd1 Ge4 Rh6'
_cell_volume   170.00845365
_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
  Ge  Ge1  1  0.33333200  0.66666600  0.00000000  1.0
  Ge  Ge2  1  0.80245077  0.60490054  0.50000000  1.0
  Ge  Ge3  1  0.39509946  0.19755023  0.50000000  1.0
  Ge  Ge4  1  0.80245177  0.19755123  0.50000000  1.0
  Rh  Rh5  1  0.53320127  0.06640154  0.00000000  1.0
  Rh  Rh6  1  0.93359846  0.46679973  0.00000000  1.0
  Rh  Rh7  1  0.53320127  0.46679973  -0.00000000  1.0
  Rh  Rh8  1  0.19934373  0.39868747  0.50000000  1.0
  Rh  Rh9  1  0.60131253  0.80065527  0.50000000  1.0
  Rh  Rh10  1  0.19934273  0.80065427  0.50000000  1.0

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