Nd2Ga12Rh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295264 · Space group: P4/nbm (#125)

Materials Project API

Basic Information

Formula

Nd2Ga12Rh

MP-ID

mp-3295264

Elements

Sites

Density

7.1791

g/cm³

Volume

568.11

Å³

Cell a

6.0612

Cell b

6.0612

Cell c

15.4638

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nbm

Point Group

4/mmm

Crystal System

Tetragonal

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
5.72	15.4638	21.5	(0,0,1)
20.72	4.2859	12.2	(1,1,0)
21.52	4.1302	6.5	(1,1,1)
28.87	3.0928	3.8	(0,0,5)
29.47	3.0306	10.0	(2,0,0)
31.16	2.8707	74.5	(1,1,4)
31.71	2.8216	100.0	(2,0,2)
33.57	2.6699	4.2	(2,1,1)
34.33	2.6125	4.0	(2,0,3)
34.81	2.5773	13.4	(0,0,6)
35.08	2.5580	12.3	(2,1,2)
35.80	2.5080	2.0	(1,1,5)
37.49	2.3991	16.6	(2,1,3)
37.72	2.3851	41.3	(2,0,4)
40.65	2.2194	13.9	(2,1,4)
40.86	2.2087	30.6	(1,1,6)
41.73	2.1646	33.6	(2,0,5)
42.17	2.1430	78.0	(2,2,0)
42.59	2.1227	9.3	(2,2,1)
43.84	2.0651	2.6	(2,2,2)
44.44	2.0385	7.7	(2,1,5)
46.23	1.9636	6.9	(1,1,7)
46.24	1.9633	24.5	(2,0,6)
47.82	1.9022	14.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.49711

eV/atom

Energy/atom

-15.18281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1828

eV/atom

Volume/atom

18.94

Å³

c/a Ratio

2.5513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Ga · 0.800

Element Family

PostTransition-Noble

Solute Fraction

0.200

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

0.2240

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.023%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2669

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaahfmqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295264

Reference Citation

The crystal structure and related material properties of Nd2Ga12Rh were obtained from the Materials Project database (MP-ID: mp-3295264, 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_Nd2Ga12Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06119970
_cell_length_b   6.06119970
_cell_length_c   15.46375594
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Ga12Rh
_chemical_formula_sum   'Nd4 Ga24 Rh2'
_cell_volume   568.10965865
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.24131227  1.0
  Nd  Nd1  1  0.50000000  0.00000000  0.75868773  1.0
  Nd  Nd2  1  0.00000000  0.50000000  0.75868773  1.0
  Nd  Nd3  1  0.00000000  0.50000000  0.24131227  1.0
  Ga  Ga4  1  0.32920139  0.82920139  0.43164911  1.0
  Ga  Ga5  1  0.67079861  0.17079861  0.43164911  1.0
  Ga  Ga6  1  0.32920139  0.17079861  0.56835089  1.0
  Ga  Ga7  1  0.67079861  0.82920139  0.56835089  1.0
  Ga  Ga8  1  0.17079861  0.67079861  0.56835089  1.0
  Ga  Ga9  1  0.82920139  0.32920139  0.56835089  1.0
  Ga  Ga10  1  0.82920139  0.67079861  0.43164911  1.0
  Ga  Ga11  1  0.17079861  0.32920139  0.43164911  1.0
  Ga  Ga12  1  0.24993816  0.74993816  0.91332781  1.0
  Ga  Ga13  1  0.75006184  0.25006184  0.91332781  1.0
  Ga  Ga14  1  0.24993816  0.25006184  0.08667219  1.0
  Ga  Ga15  1  0.75006184  0.74993816  0.08667219  1.0
  Ga  Ga16  1  0.25006184  0.75006184  0.08667219  1.0
  Ga  Ga17  1  0.74993816  0.24993816  0.08667219  1.0
  Ga  Ga18  1  0.74993816  0.75006184  0.91332781  1.0
  Ga  Ga19  1  0.25006184  0.24993816  0.91332781  1.0
  Ga  Ga20  1  0.50000000  0.50000000  0.34714768  1.0
  Ga  Ga21  1  0.50000000  0.50000000  0.65285232  1.0
  Ga  Ga22  1  0.00000000  0.00000000  0.65285232  1.0
  Ga  Ga23  1  0.00000000  0.00000000  0.34714768  1.0
  Ga  Ga24  1  0.50000000  0.50000000  0.18837132  1.0
  Ga  Ga25  1  0.50000000  0.50000000  0.81162868  1.0
  Ga  Ga26  1  0.00000000  0.00000000  0.81162868  1.0
  Ga  Ga27  1  0.00000000  0.00000000  0.18837132  1.0
  Rh  Rh28  1  0.50000000  0.00000000  0.00000000  1.0
  Rh  Rh29  1  0.00000000  0.50000000  0.00000000  1.0

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