Nd2Be3BRh6

高熵材料 HEA

MP-ID: mp-3251500 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Nd2Be3BRh6

MP-ID

mp-3251500

Elements

Sites

Density

9.1850

g/cm³

Volume

170.62

Å³

Cell a

6.4016

Cell b

6.3996

Cell c

6.4022

α Angle

128.82

β Angle

119.61

γ Angle

83.05

Space Group

Imm2

Point Group

mm2

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
16.59	5.3452	1.4	(1,0,0)
16.59	5.3450	1.4	(0,1,-1)
18.52	4.7920	2.3	(1,1,-1)
18.52	4.7902	2.5	(1,0,-1)
18.53	4.7884	2.5	(0,1,0)
27.71	3.2198	25.6	(1,-1,1)
31.25	2.8619	1.3	(2,1,-1)
31.26	2.8618	1.4	(1,2,-2)
32.36	2.7667	1.9	(2,1,-2)
32.37	2.7656	1.9	(1,2,-1)
32.38	2.7646	2.0	(1,-1,-1)
33.53	2.6726	38.7	(2,0,0)
33.53	2.6725	38.1	(0,1,-2)
33.53	2.6725	38.7	(0,2,-2)
33.54	2.6723	38.1	(1,0,1)
33.54	2.6720	38.1	(2,-1,0)
33.54	2.6716	38.1	(1,-2,1)
37.54	2.3960	99.1	(2,2,-2)
37.55	2.3951	100.0	(2,0,-2)
37.57	2.3942	99.9	(0,2,0)
43.11	2.0985	21.7	(1,2,-3)
43.11	2.0983	21.7	(3,0,-1)
43.11	2.0981	21.8	(2,1,0)
43.12	2.0978	22.4	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.72533

eV/atom

Energy/atom

-19.39314

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3931

eV/atom

Volume/atom

14.22

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.083

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.5360

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4441

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.709

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251500

Reference Citation

The crystal structure and related material properties of Nd2Be3BRh6 were obtained from the Materials Project database (MP-ID: mp-3251500, 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_Nd2Be3BRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40162338
_cell_length_b   6.39959989
_cell_length_c   6.40220413
_cell_angle_alpha   128.82231052
_cell_angle_beta   119.61022011
_cell_angle_gamma   83.04923963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Be3BRh6
_chemical_formula_sum   'Nd2 Be3 B1 Rh6'
_cell_volume   170.62217942
_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  0.74000768  0.99032812  0.25030285  1.0
  Nd  Nd1  1  0.25572677  0.00549381  0.74965397  1.0
  Be  Be2  1  0.57251334  0.32246111  0.75031967  1.0
  Be  Be3  1  0.41487845  0.66427665  0.24933393  1.0
  Be  Be4  1  0.09733692  0.34746639  0.24978439  1.0
  B  B5  1  0.91891589  0.66891167  0.75019813  1.0
  Rh  Rh6  1  0.23348668  0.50148268  0.73680200  1.0
  Rh  Rh7  1  0.76433978  0.99654003  0.76271480  1.0
  Rh  Rh8  1  0.76446237  0.50120640  0.26777018  1.0
  Rh  Rh9  1  0.23401117  0.99692423  0.23254412  1.0
  Rh  Rh10  1  0.52133773  0.50257272  0.51965957  1.0
  Rh  Rh11  1  0.98298422  0.50233618  0.98091639  1.0

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