Nd6EuRuBr12

高熵材料 HEA

MP-ID: mp-3295881 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Nd6EuRuBr12

MP-ID

mp-3295881

Elements

Sites

Density

4.7762

g/cm³

Volume

722.22

Å³

Cell a

9.4881

Cell b

9.4881

Cell c

9.4881

α Angle

106.43

β Angle

106.43

γ Angle

106.43

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.58	8.3638	21.3	(1,0,0)
11.65	7.5987	39.8	(1,0,-1)
15.76	5.6242	6.8	(1,1,-1)
19.64	4.5206	2.1	(2,0,-1)
19.64	4.5206	5.4	(2,-1,0)
21.25	4.1819	1.8	(2,0,0)
21.25	4.1819	3.6	(0,2,0)
24.29	3.6637	2.1	(2,1,-1)
24.29	3.6637	4.3	(2,-1,1)
25.75	3.4592	3.6	(2,1,-2)
27.35	3.2613	6.8	(2,1,0)
29.51	3.0270	100.0	(3,0,-1)
30.74	2.9085	4.2	(3,0,-2)
32.11	2.7880	1.5	(2,2,-1)
33.79	2.6525	1.6	(2,1,1)
33.99	2.6373	8.4	(3,1,-2)
34.26	2.6173	3.8	(3,1,-1)
35.08	2.5578	2.1	(3,-2,-2)
37.09	2.4242	2.5	(3,1,-3)
37.82	2.3785	1.9	(3,0,1)
38.01	2.3675	3.1	(4,-1,-1)
39.00	2.3095	1.5	(4,-1,-2)
39.88	2.2603	3.4	(4,0,-2)
40.12	2.2477	2.9	(4,-1,0)

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Energy Properties

Formation Energy/atom

-1.72167

eV/atom

Energy/atom

-21.69967

eV/atom

Energy above Hull

0.1931

eV/atom

Uncorrected Energy

-21.6997

eV/atom

Volume/atom

36.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9523

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.001320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

3.2878

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8520

smaller = more stable mixing

VEC

4.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295881

Reference Citation

The crystal structure and related material properties of Nd6EuRuBr12 were obtained from the Materials Project database (MP-ID: mp-3295881, 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_Nd6EuRuBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48813701
_cell_length_b   9.48813621
_cell_length_c   9.48813587
_cell_angle_alpha   106.42508961
_cell_angle_beta   106.42509515
_cell_angle_gamma   106.42508345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6EuRuBr12
_chemical_formula_sum   'Nd6 Eu1 Ru1 Br12'
_cell_volume   722.22424156
_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  0.89492732  0.68779061  0.98004458  1.0
  Nd  Nd1  1  0.98004458  0.89492732  0.68779061  1.0
  Nd  Nd2  1  0.68779061  0.98004458  0.89492732  1.0
  Nd  Nd3  1  0.10507268  0.31220939  0.01995542  1.0
  Nd  Nd4  1  0.01995542  0.10507268  0.31220939  1.0
  Nd  Nd5  1  0.31220939  0.01995542  0.10507268  1.0
  Eu  Eu6  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.63021492  0.84691244  0.54537843  1.0
  Br  Br9  1  0.54537843  0.63021492  0.84691244  1.0
  Br  Br10  1  0.84691244  0.54537843  0.63021492  1.0
  Br  Br11  1  0.36978508  0.15308756  0.45462157  1.0
  Br  Br12  1  0.45462157  0.36978508  0.15308756  1.0
  Br  Br13  1  0.15308756  0.45462157  0.36978508  1.0
  Br  Br14  1  0.67861765  0.07235705  0.21958653  1.0
  Br  Br15  1  0.21958653  0.67861765  0.07235705  1.0
  Br  Br16  1  0.07235705  0.21958653  0.67861765  1.0
  Br  Br17  1  0.32138235  0.92764295  0.78041347  1.0
  Br  Br18  1  0.78041347  0.32138235  0.92764295  1.0
  Br  Br19  1  0.92764295  0.78041347  0.32138235  1.0

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