Nd3AlGaRh2

高熵材料 HEA

MP-ID: mp-3295575 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Nd3AlGaRh2

MP-ID

mp-3295575

Elements

Sites

Density

7.7045

g/cm³

Volume

633.86

Å³

Cell a

5.6922

Cell b

8.0477

Cell c

13.8371

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

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
15.57	5.6922	1.0	(1,0,0)
19.10	4.6472	7.8	(1,1,0)
20.16	4.4054	2.0	(1,1,1)
22.09	4.0238	8.2	(0,2,0)
23.02	3.8638	3.0	(0,2,1)
23.06	3.8577	20.5	(1,1,2)
25.61	3.4783	30.6	(0,2,2)
25.75	3.4593	4.8	(0,0,4)
27.14	3.2858	1.8	(1,2,0)
27.24	3.2737	4.6	(1,1,3)
27.91	3.1969	5.6	(1,2,1)
29.46	3.0321	29.0	(0,2,3)
30.11	2.9680	14.0	(1,2,2)
30.23	2.9562	7.1	(1,0,4)
31.43	2.8461	3.3	(2,0,0)
32.26	2.7749	34.7	(1,1,4)
33.39	2.6832	40.4	(2,1,0)
33.49	2.6761	48.2	(1,2,3)
34.03	2.6342	23.5	(2,1,1)
34.18	2.6232	39.0	(0,2,4)
35.90	2.5017	8.9	(2,1,2)
37.05	2.4266	58.2	(1,3,0)
37.63	2.3901	3.1	(1,3,1)
37.76	2.3824	13.4	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.81328

eV/atom

Energy/atom

-22.91348

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9135

eV/atom

Volume/atom

22.64

Å³

c/a Ratio

2.4309

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.4022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.367%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4778

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295575

Reference Citation

The crystal structure and related material properties of Nd3AlGaRh2 were obtained from the Materials Project database (MP-ID: mp-3295575, 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_Nd3AlGaRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69218371
_cell_length_b   8.04766302
_cell_length_c   13.83706951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3AlGaRh2
_chemical_formula_sum   'Nd12 Al4 Ga4 Rh8'
_cell_volume   633.85922320
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.63105194  0.25636818  0.25000000  1.0
  Nd  Nd1  1  0.36894806  0.74363182  0.75000000  1.0
  Nd  Nd2  1  0.36894806  0.75636818  0.25000000  1.0
  Nd  Nd3  1  0.63105194  0.24363182  0.75000000  1.0
  Nd  Nd4  1  0.14378016  0.39915728  0.09904417  1.0
  Nd  Nd5  1  0.85621984  0.60084272  0.90095583  1.0
  Nd  Nd6  1  0.85621984  0.60084272  0.59904417  1.0
  Nd  Nd7  1  0.85621984  0.89915728  0.40095583  1.0
  Nd  Nd8  1  0.14378016  0.39915728  0.40095583  1.0
  Nd  Nd9  1  0.14378016  0.10084272  0.59904417  1.0
  Nd  Nd10  1  0.14378016  0.10084272  0.90095583  1.0
  Nd  Nd11  1  0.85621984  0.89915728  0.09904417  1.0
  Al  Al12  1  0.61734535  0.25000000  0.00000000  1.0
  Al  Al13  1  0.38265465  0.75000000  0.00000000  1.0
  Al  Al14  1  0.38265465  0.75000000  0.50000000  1.0
  Al  Al15  1  0.61734535  0.25000000  0.50000000  1.0
  Ga  Ga16  1  0.13820148  0.10716534  0.25000000  1.0
  Ga  Ga17  1  0.86179852  0.89283466  0.75000000  1.0
  Ga  Ga18  1  0.86179852  0.60716534  0.25000000  1.0
  Ga  Ga19  1  0.13820148  0.39283466  0.75000000  1.0
  Rh  Rh20  1  0.36005044  0.02971756  0.08988023  1.0
  Rh  Rh21  1  0.63994956  0.97028244  0.91011977  1.0
  Rh  Rh22  1  0.63994956  0.97028244  0.58988023  1.0
  Rh  Rh23  1  0.63994956  0.52971756  0.41011977  1.0
  Rh  Rh24  1  0.36005044  0.02971756  0.41011977  1.0
  Rh  Rh25  1  0.36005044  0.47028244  0.58988023  1.0
  Rh  Rh26  1  0.36005044  0.47028244  0.91011977  1.0
  Rh  Rh27  1  0.63994956  0.52971756  0.08988023  1.0

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