Nd(CrRe5)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293970 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd(CrRe5)2

MP-ID

mp-3293970

Elements

Sites

Density

17.1963

g/cm³

Volume

203.78

Å³

Cell a

4.9205

Cell b

6.8642

Cell c

6.8642

α Angle

96.95

β Angle

110.36

γ Angle

69.64

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.76	6.4354	17.2	(0,0,1)
13.76	6.4354	17.2	(0,1,0)
20.52	4.3280	8.1	(1,1,0)
20.66	4.2995	24.5	(1,1,-1)
27.72	3.2177	8.4	(0,2,0)
28.26	3.1581	2.5	(1,0,1)
28.36	3.1471	4.9	(1,1,1)
28.56	3.1252	29.4	(1,2,0)
28.66	3.1144	1.2	(1,1,-2)
28.66	3.1144	1.2	(1,2,-1)
31.07	2.8780	1.9	(0,2,-1)
34.49	2.6007	8.7	(1,-1,1)
34.74	2.5823	42.1	(1,2,1)
34.99	2.5641	38.9	(1,2,-2)
36.53	2.4599	56.2	(2,1,-1)
39.05	2.3064	1.8	(2,1,0)
39.36	2.2892	4.0	(2,2,-1)
39.61	2.2753	59.3	(0,2,2)
39.61	2.2753	59.2	(0,2,-2)
39.93	2.2580	100.0	(1,0,2)
40.00	2.2539	57.6	(1,1,2)
40.30	2.2379	56.1	(1,3,0)
40.38	2.2339	13.8	(1,1,-3)
40.38	2.2339	13.8	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.00074

eV/atom

Energy/atom

-44.89850

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-44.8985

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

1.3950

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

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

Re · 0.769

Element Family

5d-TM

Solute Fraction

0.231

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.7125

J/mol·K

Ω Parameter

1.1853

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2102

smaller = more stable mixing

VEC

6.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.921

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6254

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293970

Reference Citation

The crystal structure and related material properties of Nd(CrRe5)2 were obtained from the Materials Project database (MP-ID: mp-3293970, 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_Nd(CrRe5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92047795
_cell_length_b   6.86420743
_cell_length_c   6.86420811
_cell_angle_alpha   96.95127922
_cell_angle_beta   110.35885977
_cell_angle_gamma   69.64113393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(CrRe5)2
_chemical_formula_sum   'Nd1 Cr2 Re10'
_cell_volume   203.77943052
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1.0
  Re  Re3  1  0.70970939  0.77741528  0.22258472  1.0
  Re  Re4  1  0.29029061  0.22258472  0.77741528  1.0
  Re  Re5  1  0.50000000  0.77689015  0.77689015  1.0
  Re  Re6  1  0.50000000  0.22310985  0.22310985  1.0
  Re  Re7  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re8  1  0.00000000  0.50000000  0.00000000  1.0
  Re  Re9  1  0.63632247  0.35874216  0.64125784  1.0
  Re  Re10  1  0.36367753  0.64125784  0.35874216  1.0
  Re  Re11  1  1.00000000  0.35924989  0.35924989  1.0
  Re  Re12  1  0.00000000  0.64075011  0.64075011  1.0

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