NdZrReB6

高熵材料 HEA

MP-ID: mp-3293351 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

NdZrReB6

MP-ID

mp-3293351

Elements

Sites

Density

8.3850

g/cm³

Volume

385.41

Å³

Cell a

3.6604

Cell b

9.1092

Cell c

11.5589

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.37	7.1545	10.0	(0,1,1)
15.33	5.7794	8.4	(0,0,2)
18.18	4.8801	2.4	(0,1,2)
19.49	4.5546	3.4	(0,2,0)
20.96	4.2375	9.7	(0,2,1)
24.32	3.6604	100.0	(1,0,0)
25.09	3.5486	3.3	(0,1,3)
27.37	3.2587	3.6	(1,1,1)
28.87	3.0924	2.7	(1,0,2)
30.39	2.9416	33.2	(0,2,3)
30.44	2.9368	37.6	(0,3,1)
30.95	2.8897	12.9	(0,0,4)
31.35	2.8532	2.5	(1,2,0)
32.32	2.7700	4.8	(1,2,1)
32.51	2.7544	42.0	(0,1,4)
33.33	2.6880	16.5	(0,3,2)
35.23	2.5478	2.2	(1,1,3)
37.72	2.3848	17.1	(0,3,3)
39.29	2.2929	41.1	(1,2,3)
39.33	2.2907	45.9	(1,3,1)
39.57	2.2773	6.7	(0,4,0)
39.74	2.2681	16.9	(1,0,4)
40.25	2.2407	3.4	(0,1,5)
40.37	2.2343	1.2	(0,4,1)

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Energy Properties

Formation Energy/atom

-0.75511

eV/atom

Energy/atom

-17.27250

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2725

eV/atom

Volume/atom

10.71

Å³

c/a Ratio

3.1578

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.5583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3322

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.803

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293351

Reference Citation

The crystal structure and related material properties of NdZrReB6 were obtained from the Materials Project database (MP-ID: mp-3293351, 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_NdZrReB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66041832
_cell_length_b   9.10917141
_cell_length_c   11.55884597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZrReB6
_chemical_formula_sum   'Nd4 Zr4 Re4 B24'
_cell_volume   385.41096960
_cell_formula_units_Z   4
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  0.32241218  0.41446250  1.0
  Nd  Nd1  1  0.00000000  0.67758782  0.58553750  1.0
  Nd  Nd2  1  0.00000000  0.82241218  0.08553750  1.0
  Nd  Nd3  1  0.00000000  0.17758782  0.91446250  1.0
  Zr  Zr4  1  0.00000000  0.94563613  0.37200518  1.0
  Zr  Zr5  1  0.00000000  0.05436387  0.62799482  1.0
  Zr  Zr6  1  0.00000000  0.44563613  0.12799482  1.0
  Zr  Zr7  1  0.00000000  0.55436387  0.87200518  1.0
  Re  Re8  1  0.00000000  0.64195357  0.31659609  1.0
  Re  Re9  1  0.00000000  0.35804643  0.68340391  1.0
  Re  Re10  1  0.00000000  0.14195357  0.18340391  1.0
  Re  Re11  1  0.00000000  0.85804643  0.81659609  1.0
  B  B12  1  0.50000000  0.55651312  0.42996374  1.0
  B  B13  1  0.50000000  0.44348688  0.57003626  1.0
  B  B14  1  0.50000000  0.05651312  0.07003626  1.0
  B  B15  1  0.50000000  0.94348688  0.92996374  1.0
  B  B16  1  0.50000000  0.75280403  0.41546141  1.0
  B  B17  1  0.50000000  0.24719597  0.58453859  1.0
  B  B18  1  0.50000000  0.25280403  0.08453859  1.0
  B  B19  1  0.50000000  0.74719597  0.91546141  1.0
  B  B20  1  0.50000000  0.79453918  0.26515360  1.0
  B  B21  1  0.50000000  0.20546082  0.73484640  1.0
  B  B22  1  0.50000000  0.29453918  0.23484640  1.0
  B  B23  1  0.50000000  0.70546082  0.76515360  1.0
  B  B24  1  0.50000000  0.62983666  0.18380170  1.0
  B  B25  1  0.50000000  0.37016334  0.81619830  1.0
  B  B26  1  0.50000000  0.12983666  0.31619830  1.0
  B  B27  1  0.50000000  0.87016334  0.68380170  1.0
  B  B28  1  0.50000000  0.98415543  0.21485594  1.0
  B  B29  1  0.50000000  0.01584457  0.78514406  1.0
  B  B30  1  0.50000000  0.48415543  0.28514406  1.0
  B  B31  1  0.50000000  0.51584457  0.71485594  1.0
  B  B32  1  0.50000000  0.59849001  0.02601142  1.0
  B  B33  1  0.50000000  0.40150999  0.97398858  1.0
  B  B34  1  0.50000000  0.09849001  0.47398858  1.0
  B  B35  1  0.50000000  0.90150999  0.52601142  1.0

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