CaNd(Ga2Rh3)2

高熵材料 HEA

MP-ID: mp-3250839 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaNd(Ga2Rh3)2

MP-ID

mp-3250839

Elements

Sites

Density

8.7010

g/cm³

Volume

206.24

Å³

Cell a

6.7659

Cell b

6.7659

Cell c

6.7659

α Angle

130.99

β Angle

112.03

γ Angle

88.22

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.84	5.9684	20.6	(0,1,-1)
18.25	4.8601	39.2	(0,1,0)
18.26	4.8580	19.8	(1,1,-1)
19.70	4.5073	4.7	(0,0,1)
19.70	4.5073	4.7	(1,-1,0)
23.52	3.7818	8.8	(1,-1,1)
26.98	3.3042	8.9	(1,1,-2)
26.98	3.3042	3.0	(2,0,-1)
29.94	2.9847	12.4	(0,1,-2)
29.94	2.9847	37.3	(1,0,1)
29.94	2.9842	12.3	(0,2,-2)
29.94	2.9842	12.3	(2,0,0)
30.01	2.9772	2.3	(1,2,-2)
30.01	2.9772	2.3	(2,1,-1)
31.89	2.8064	11.7	(1,-1,-1)
31.90	2.8052	23.6	(1,2,-1)
35.34	2.5397	6.0	(1,0,-2)
36.83	2.4404	1.2	(1,-2,2)
36.99	2.4301	100.0	(0,2,0)
37.01	2.4290	50.5	(2,2,-2)
39.17	2.2999	1.7	(1,-1,2)
39.17	2.2999	1.7	(2,-2,1)
40.01	2.2537	41.9	(0,0,2)
40.01	2.2537	41.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.78168

eV/atom

Energy/atom

-19.70207

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7021

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.6509

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4360

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.447

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250839

Reference Citation

The crystal structure and related material properties of CaNd(Ga2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3250839, 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_CaNd(Ga2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76593744
_cell_length_b   6.76593840
_cell_length_c   6.76593885
_cell_angle_alpha   130.98867793
_cell_angle_beta   112.03355674
_cell_angle_gamma   88.22013546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd(Ga2Rh3)2
_chemical_formula_sum   'Ca1 Nd1 Ga4 Rh6'
_cell_volume   206.23629098
_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
  Ca  Ca0  1  0.75000000  0.00846621  0.25846621  1.0
  Nd  Nd1  1  0.25000000  0.99009654  0.74009654  1.0
  Ga  Ga2  1  0.58754334  0.34739695  0.75985361  1.0
  Ga  Ga3  1  0.42149588  0.66108370  0.23958682  1.0
  Ga  Ga4  1  0.07850412  0.31809093  0.23958682  1.0
  Ga  Ga5  1  0.91245666  0.67231027  0.75985361  1.0
  Rh  Rh6  1  0.24505981  0.50122669  0.74531918  1.0
  Rh  Rh7  1  0.74409249  0.00025937  0.74531918  1.0
  Rh  Rh8  1  0.75590751  0.50122669  0.25616688  1.0
  Rh  Rh9  1  0.25494019  0.00025937  0.25616688  1.0
  Rh  Rh10  1  0.49451661  0.49979264  0.49430825  1.0
  Rh  Rh11  1  0.00548339  0.49979264  0.00527602  1.0

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