Nd12Ga3Si5Rh8

高熵材料 HEA

MP-ID: mp-3295567 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Nd12Ga3Si5Rh8

MP-ID

mp-3295567

Elements

Sites

Density

7.8452

g/cm³

Volume

614.62

Å³

Cell a

5.6845

Cell b

8.0680

Cell c

13.4015

α Angle

90.29

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
13.21	6.7007	9.3	(0,0,2)
15.59	5.6845	13.3	(1,0,0)
19.10	4.6469	2.2	(1,1,0)
20.49	4.3348	1.6	(1,0,2)
22.03	4.0340	3.4	(0,2,0)
22.99	3.8682	4.9	(0,2,-1)
23.06	3.8573	7.1	(0,2,1)
23.26	3.8238	16.4	(1,1,-2)
23.33	3.8133	16.7	(1,1,2)
25.72	3.4638	16.1	(0,2,-2)
25.84	3.4482	16.8	(0,2,2)
26.61	3.3503	11.4	(0,0,4)
27.11	3.2898	2.5	(1,2,0)
27.66	3.2251	2.4	(1,1,-3)
27.90	3.1980	15.2	(1,2,-1)
27.95	3.1918	11.5	(1,2,1)
29.77	3.0015	15.0	(0,2,-3)
29.92	2.9863	21.2	(0,2,3)
30.21	2.9579	7.1	(1,2,-2)
30.32	2.9482	6.4	(1,2,2)
30.98	2.8863	19.1	(1,0,4)
31.48	2.8422	6.2	(2,0,0)
32.91	2.7214	49.1	(1,1,-4)
33.01	2.7139	47.2	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.89010

eV/atom

Energy/atom

-23.18664

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1866

eV/atom

Volume/atom

21.95

Å³

c/a Ratio

2.3576

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0861

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

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

0.179

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2680

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5422

J/mol·K

Ω Parameter

0.4415

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4881

smaller = more stable mixing

VEC

4.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.505

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9147

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295567

Reference Citation

The crystal structure and related material properties of Nd12Ga3Si5Rh8 were obtained from the Materials Project database (MP-ID: mp-3295567, 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_Nd12Ga3Si5Rh8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68444887
_cell_length_b   8.06802215
_cell_length_c   13.40149919
_cell_angle_alpha   90.29216195
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd12Ga3Si5Rh8
_chemical_formula_sum   'Nd12 Ga3 Si5 Rh8'
_cell_volume   614.61504188
_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
  Nd  Nd0  1  0.63978373  0.24870702  0.24923810  1.0
  Nd  Nd1  1  0.35851297  0.75107419  0.75098879  1.0
  Nd  Nd2  1  0.35851297  0.74892581  0.24901121  1.0
  Nd  Nd3  1  0.63978373  0.25129298  0.75076190  1.0
  Nd  Nd4  1  0.14160371  0.39244974  0.09995018  1.0
  Nd  Nd5  1  0.85626128  0.60779533  0.89904257  1.0
  Nd  Nd6  1  0.85213924  0.60685788  0.60151000  1.0
  Nd  Nd7  1  0.85213924  0.89314212  0.39849000  1.0
  Nd  Nd8  1  0.14700983  0.39541765  0.39950646  1.0
  Nd  Nd9  1  0.14700983  0.10458235  0.60049354  1.0
  Nd  Nd10  1  0.14160371  0.10755026  0.90004982  1.0
  Nd  Nd11  1  0.85626128  0.89220467  0.10095743  1.0
  Ga  Ga12  1  0.37104892  0.75000000  0.00000000  1.0
  Ga  Ga13  1  0.36491805  0.75000000  0.50000000  1.0
  Ga  Ga14  1  0.63436397  0.25000000  0.50000000  1.0
  Si  Si15  1  0.15011088  0.10113606  0.24924945  1.0
  Si  Si16  1  0.84712826  0.89836879  0.75167423  1.0
  Si  Si17  1  0.84712826  0.60163121  0.24832577  1.0
  Si  Si18  1  0.15011088  0.39886394  0.75075055  1.0
  Si  Si19  1  0.62142536  0.25000000  0.00000000  1.0
  Rh  Rh20  1  0.37487931  0.04017351  0.09236852  1.0
  Rh  Rh21  1  0.63574296  0.97660853  0.90926705  1.0
  Rh  Rh22  1  0.63474322  0.96737675  0.59397120  1.0
  Rh  Rh23  1  0.63474322  0.53262325  0.40602880  1.0
  Rh  Rh24  1  0.36620596  0.03346771  0.40585836  1.0
  Rh  Rh25  1  0.36620596  0.46653229  0.59414164  1.0
  Rh  Rh26  1  0.37487931  0.45982649  0.90763148  1.0
  Rh  Rh27  1  0.63574296  0.52339147  0.09073295  1.0

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