Nd5Ge12Rh19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293537 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Nd5Ge12Rh19

MP-ID

mp-3293537

Elements

Sites

Density

9.8319

g/cm³

Volume

599.25

Å³

Cell a

13.0964

Cell b

13.0964

Cell c

4.0344

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
13.52	6.5482	2.7	(2,-1,-1,0)
25.94	3.4348	1.5	(2,-1,-1,1)
27.24	3.2741	1.4	(4,-2,-2,0)
28.37	3.1456	3.5	(4,-1,-3,0)
30.43	2.9379	3.0	(3,-1,-2,1)
32.46	2.7586	5.3	(3,0,-3,1)
32.46	2.7586	2.7	(0,3,-3,1)
34.47	2.6020	3.5	(5,-2,-3,0)
35.31	2.5423	100.0	(4,-2,-2,1)
36.21	2.4807	31.1	(4,-1,-3,1)
36.30	2.4750	11.8	(5,-1,-4,0)
36.30	2.4750	5.9	(1,4,-5,0)
38.82	2.3198	2.2	(4,0,-4,1)
39.74	2.2684	5.2	(5,0,-5,0)
39.74	2.2684	2.6	(0,5,-5,0)
41.29	2.1866	1.5	(5,-2,-3,1)
41.37	2.1827	3.2	(6,-3,-3,0)
42.16	2.1434	3.3	(6,-2,-4,0)
42.87	2.1096	11.7	(5,-1,-4,1)
44.48	2.0370	11.0	(6,-1,-5,0)
44.94	2.0172	30.8	(0,0,0,2)
45.90	1.9773	17.5	(5,0,-5,1)
47.35	1.9198	6.7	(6,-3,-3,1)
48.14	1.8903	23.2	(6,0,-6,0)

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Energy Properties

Formation Energy/atom

-0.85399

eV/atom

Energy/atom

-22.30239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3024

eV/atom

Volume/atom

16.65

Å³

c/a Ratio

0.3081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0195

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.528

Element Family

4d-TM

Solute Fraction

0.472

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9777

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1284

J/mol·K

Ω Parameter

0.8731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3783

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293537

Reference Citation

The crystal structure and related material properties of Nd5Ge12Rh19 were obtained from the Materials Project database (MP-ID: mp-3293537, 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_Nd5Ge12Rh19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.09635323
_cell_length_b   13.09635210
_cell_length_c   4.03438045
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Ge12Rh19
_chemical_formula_sum   'Nd5 Ge12 Rh19'
_cell_volume   599.25022233
_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  1.00000000  0.18683155  0.50000000  1.0
  Nd  Nd1  1  0.81316845  0.81316845  0.50000000  1.0
  Nd  Nd2  1  0.18683155  0.00000000  0.50000000  1.0
  Nd  Nd3  1  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd4  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge5  1  0.47945163  0.31653206  0.50000000  1.0
  Ge  Ge6  1  0.81679921  0.00000000  0.00000000  1.0
  Ge  Ge7  1  0.18320079  0.18320079  0.00000000  1.0
  Ge  Ge8  1  1.00000000  0.81679921  0.00000000  1.0
  Ge  Ge9  1  0.37111813  1.00000000  0.00000000  1.0
  Ge  Ge10  1  0.68346794  0.16291957  0.50000000  1.0
  Ge  Ge11  1  0.83708043  0.52054837  0.50000000  1.0
  Ge  Ge12  1  0.52054837  0.83708043  0.50000000  1.0
  Ge  Ge13  1  0.16291957  0.68346794  0.50000000  1.0
  Ge  Ge14  1  0.31653206  0.47945163  0.50000000  1.0
  Ge  Ge15  1  0.00000000  0.37111813  0.00000000  1.0
  Ge  Ge16  1  0.62888187  0.62888187  0.00000000  1.0
  Rh  Rh17  1  0.80473514  0.18174427  0.00000000  1.0
  Rh  Rh18  1  0.37700913  0.19526486  0.00000000  1.0
  Rh  Rh19  1  0.64242978  0.51713701  0.50000000  1.0
  Rh  Rh20  1  0.87470623  0.35757022  0.50000000  1.0
  Rh  Rh21  1  0.35757022  0.87470623  0.50000000  1.0
  Rh  Rh22  1  0.51713701  0.64242978  0.50000000  1.0
  Rh  Rh23  1  0.12529377  0.48286299  0.50000000  1.0
  Rh  Rh24  1  0.81825573  0.62299087  0.00000000  1.0
  Rh  Rh25  1  0.62299087  0.81825573  0.00000000  1.0
  Rh  Rh26  1  0.18174427  0.80473514  0.00000000  1.0
  Rh  Rh27  1  0.19526486  0.37700913  0.00000000  1.0
  Rh  Rh28  1  1.00000000  0.71777973  0.50000000  1.0
  Rh  Rh29  1  0.28222027  0.28222027  0.50000000  1.0
  Rh  Rh30  1  0.71777973  0.00000000  0.50000000  1.0
  Rh  Rh31  1  1.00000000  0.55555664  0.00000000  1.0
  Rh  Rh32  1  0.44444336  0.44444336  0.00000000  1.0
  Rh  Rh33  1  0.55555664  0.00000000  0.00000000  1.0
  Rh  Rh34  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh35  1  0.48286299  0.12529377  0.50000000  1.0

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