Nd4ErRu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293889 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Nd4ErRu2

MP-ID

mp-3293889

Elements

Sites

Density

8.1492

g/cm³

Volume

385.68

Å³

Cell a

6.5890

Cell b

7.2348

Cell c

8.7791

α Angle

95.70

β Angle

112.04

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
10.94	8.0906	9.4	(0,0,1)
14.52	6.1024	8.3	(1,0,-1)
19.45	4.5633	9.2	(1,-1,-1)
19.45	4.5633	9.2	(1,1,0)
24.75	3.5966	3.5	(0,2,0)
25.55	3.4866	3.4	(1,-1,-2)
26.01	3.4256	1.1	(0,2,-1)
27.07	3.2945	3.9	(2,0,-1)
28.21	3.1630	15.4	(0,2,1)
28.29	3.1548	18.4	(1,-2,0)
28.29	3.1548	18.4	(1,2,-1)
29.27	3.0512	1.8	(2,0,-2)
29.33	3.0451	15.7	(1,-2,-1)
29.83	2.9953	74.8	(2,1,-1)
30.78	2.9048	100.0	(1,0,-3)
31.38	2.8507	34.7	(2,-1,0)
31.46	2.8437	35.4	(1,-2,1)
31.46	2.8435	33.4	(0,2,-2)
32.10	2.7882	26.9	(1,1,-3)
32.33	2.7690	39.3	(2,-1,-2)
33.22	2.6969	12.5	(0,0,3)
34.24	2.6192	41.0	(1,-2,-2)
34.39	2.6077	45.0	(1,-1,-3)
35.12	2.5552	33.6	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.27270

eV/atom

Energy/atom

-29.19363

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1936

eV/atom

Volume/atom

27.55

Å³

c/a Ratio

1.3324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.7090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4710

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293889

Reference Citation

The crystal structure and related material properties of Nd4ErRu2 were obtained from the Materials Project database (MP-ID: mp-3293889, 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_Nd4ErRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58898070
_cell_length_b   7.23482503
_cell_length_c   8.77908040
_cell_angle_alpha   95.70418470
_cell_angle_beta   112.04075678
_cell_angle_gamma   90.00000295
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4ErRu2
_chemical_formula_sum   'Nd8 Er2 Ru4'
_cell_volume   385.67809362
_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  0.79422135  0.58784081  0.81750186  1.0
  Nd  Nd1  1  0.97671949  0.91215919  0.18249814  1.0
  Nd  Nd2  1  0.20577865  0.41215919  0.18249814  1.0
  Nd  Nd3  1  0.02328051  0.08784081  0.81750186  1.0
  Nd  Nd4  1  0.21043291  0.68791270  0.57230748  1.0
  Nd  Nd5  1  0.63812543  0.81208730  0.42769252  1.0
  Nd  Nd6  1  0.78956709  0.31208730  0.42769252  1.0
  Nd  Nd7  1  0.36187457  0.18791270  0.57230748  1.0
  Er  Er8  1  0.43148119  0.75000000  0.00000000  1.0
  Er  Er9  1  0.56851881  0.25000000  0.00000000  1.0
  Ru  Ru10  1  0.60465840  0.92913478  0.78602948  1.0
  Ru  Ru11  1  0.81862792  0.57086522  0.21397052  1.0
  Ru  Ru12  1  0.39534160  0.07086522  0.21397052  1.0
  Ru  Ru13  1  0.18137208  0.42913478  0.78602948  1.0

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