Nd4HoRuRh

高熵材料 HEA

MP-ID: mp-3295439 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd4HoRuRh

MP-ID

mp-3295439

Elements

Sites

Density

8.0765

g/cm³

Volume

388.95

Å³

Cell a

6.5760

Cell b

7.2107

Cell c

8.8849

α Angle

95.95

β Angle

111.72

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
10.79	8.2026	12.4	(0,0,1)
14.51	6.1039	13.0	(1,0,-1)
19.49	4.5542	26.0	(1,-1,-1)
21.67	4.1013	1.2	(0,0,2)
24.85	3.5828	4.0	(0,2,0)
25.47	3.4977	2.5	(1,-1,-2)
25.47	3.4977	2.5	(1,1,1)
27.12	3.2880	7.6	(2,0,-1)
28.27	3.1566	22.0	(0,2,1)
28.36	3.1474	53.9	(1,2,-1)
29.26	3.0520	1.5	(2,0,-2)
29.26	3.0520	1.5	(2,0,0)
29.43	3.0353	24.3	(1,-2,-1)
29.90	2.9884	100.0	(2,1,-1)
30.45	2.9359	74.4	(1,0,-3)
30.45	2.9359	74.4	(1,0,2)
31.26	2.8611	50.6	(0,2,-2)
31.38	2.8509	27.0	(2,1,-2)
31.38	2.8509	27.0	(2,-1,0)
31.38	2.8505	27.4	(1,2,-2)
31.38	2.8505	27.4	(1,-2,1)
31.76	2.8172	19.3	(1,1,-3)
31.76	2.8172	19.3	(1,-1,2)
32.36	2.7668	31.6	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.41298

eV/atom

Energy/atom

-29.00071

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0007

eV/atom

Volume/atom

27.78

Å³

c/a Ratio

1.3511

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.7484

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4902

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.544

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295439

Reference Citation

The crystal structure and related material properties of Nd4HoRuRh were obtained from the Materials Project database (MP-ID: mp-3295439, 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_Nd4HoRuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57603647
_cell_length_b   7.21066295
_cell_length_c   8.88493771
_cell_angle_alpha   95.95209617
_cell_angle_beta   111.71973693
_cell_angle_gamma   89.99999773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4HoRuRh
_chemical_formula_sum   'Nd8 Ho2 Ru2 Rh2'
_cell_volume   388.94608761
_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  0.98396968  0.91713926  0.18530457  1.0
  Nd  Nd1  1  0.79866512  0.58286074  0.81469543  1.0
  Nd  Nd2  1  0.02464654  0.08580985  0.81818787  1.0
  Nd  Nd3  1  0.20645867  0.41419015  0.18181213  1.0
  Nd  Nd4  1  0.63717664  0.81306851  0.42617211  1.0
  Nd  Nd5  1  0.21100453  0.68693149  0.57382789  1.0
  Nd  Nd6  1  0.35574473  0.18978248  0.56958755  1.0
  Nd  Nd7  1  0.78615718  0.31021752  0.43041245  1.0
  Ho  Ho8  1  0.43350881  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.56893403  0.25000000  1.00000000  1.0
  Ru  Ru10  1  0.18431447  0.42877355  0.78438887  1.0
  Ru  Ru11  1  0.39992560  0.07122645  0.21561113  1.0
  Rh  Rh12  1  0.81152241  0.57267771  0.21354882  1.0
  Rh  Rh13  1  0.59797359  0.92732229  0.78645118  1.0

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