NdEr3(AlRu)4

High-Entropy Materials HEA

MP-ID: mp-3293090 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

NdEr3(AlRu)4

MP-ID

mp-3293090

Elements

Sites

Density

8.5157

g/cm³

Volume

225.85

Å³

Cell a

6.9859

Cell b

3.9909

Cell c

8.1009

α Angle

90.00

β Angle

89.66

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
10.92	8.1007	1.2	(0,0,1)
16.71	5.3061	15.1	(1,0,1)
16.81	5.2747	11.9	(1,0,-1)
21.94	4.0504	26.9	(0,0,2)
24.87	3.5800	19.5	(0,1,1)
25.35	3.5131	11.4	(1,0,2)
25.49	3.4949	11.6	(1,0,-2)
25.50	3.4929	4.9	(2,0,0)
27.75	3.2145	10.3	(2,0,1)
27.88	3.2005	9.6	(2,0,-1)
27.97	3.1895	17.7	(1,1,1)
28.04	3.1826	19.6	(1,1,-1)
33.79	2.6530	9.7	(2,0,2)
33.99	2.6374	9.6	(2,0,-2)
34.00	2.6370	57.1	(1,1,2)
34.10	2.6293	58.2	(1,1,-2)
34.11	2.6284	11.0	(2,1,0)
35.57	2.5237	27.4	(1,0,3)
35.72	2.5136	26.4	(1,0,-3)
35.87	2.5034	91.3	(2,1,1)
35.97	2.4968	100.0	(2,1,-1)
40.23	2.2416	9.9	(3,0,1)
40.33	2.2364	23.3	(0,1,3)
40.37	2.2344	8.1	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.61060

eV/atom

Energy/atom

-22.26234

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2623

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

1.1596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

1.6106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.485%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4055

smaller = more stable mixing

VEC

6.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.543

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293090

Reference Citation

The crystal structure and related material properties of NdEr3(AlRu)4 were obtained from the Materials Project database (MP-ID: mp-3293090, 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_NdEr3(AlRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98594095
_cell_length_b   3.99091230
_cell_length_c   8.10085841
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.65668239
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdEr3(AlRu)4
_chemical_formula_sum   'Nd1 Er3 Al4 Ru4'
_cell_volume   225.85012701
_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  0.53018267  0.75000000  0.67881768  1.0
  Er  Er1  1  0.96692093  0.25000000  0.17484288  1.0
  Er  Er2  1  0.46710669  0.25000000  0.32024467  1.0
  Er  Er3  1  0.03389016  0.75000000  0.82487790  1.0
  Al  Al4  1  0.86736209  0.25000000  0.55050997  1.0
  Al  Al5  1  0.36212598  0.25000000  0.94945146  1.0
  Al  Al6  1  0.13182811  0.75000000  0.44233308  1.0
  Al  Al7  1  0.63884509  0.75000000  0.05843130  1.0
  Ru  Ru8  1  0.73811901  0.25000000  0.87393294  1.0
  Ru  Ru9  1  0.22263268  0.25000000  0.62906479  1.0
  Ru  Ru10  1  0.27173870  0.75000000  0.13177724  1.0
  Ru  Ru11  1  0.76924888  0.75000000  0.36571409  1.0

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