Nd(CrB3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078775 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd(CrB3)2

MP-ID

mp-1078775

Elements

Sites

Density

6.1074

g/cm³

Volume

85.13

Å³

Cell a

5.5327

Cell b

5.5327

Cell c

5.5327

α Angle

147.39

β Angle

107.19

γ Angle

82.07

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
17.18	5.1611	43.0	(0,1,-1)
21.29	4.1734	26.3	(1,1,-1)
27.16	3.2834	76.9	(1,-1,1)
30.71	2.9112	76.5	(1,0,-1)
31.87	2.8079	5.3	(1,-1,0)
34.76	2.5805	28.5	(0,2,-2)
35.03	2.5618	98.9	(1,2,-2)
38.65	2.3297	93.5	(2,0,-1)
41.45	2.1783	100.0	(2,-1,0)
42.70	2.1174	9.8	(1,-2,2)
43.36	2.0867	3.6	(2,2,-2)
43.68	2.0725	2.5	(2,1,-2)
51.92	1.7611	1.9	(1,3,-3)
53.25	1.7204	31.7	(0,3,-3)
54.81	1.6749	49.4	(3,1,-2)
55.91	1.6445	26.9	(3,-1,0)
56.01	1.6417	14.6	(2,-2,2)
56.91	1.6179	6.2	(2,3,-3)
59.52	1.5531	14.7	(1,-1,-1)
60.61	1.5278	2.1	(1,-3,3)
62.44	1.4872	4.0	(2,-1,-1)
63.24	1.4705	4.2	(3,2,-3)
63.96	1.4556	3.1	(2,0,-2)
65.25	1.4300	23.2	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.51843

eV/atom

Energy/atom

-12.03430

eV/atom

Energy above Hull

0.0150

eV/atom

Uncorrected Energy

-7.6601

eV/atom

Volume/atom

9.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0421

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.4162

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2968

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.622

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadmjwr aaadsuwt aaadymeo aaaeuupg aaafxdbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078775

Reference Citation

The crystal structure and related material properties of Nd(CrB3)2 were obtained from the Materials Project database (MP-ID: mp-1078775, 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(CrB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53266265
_cell_length_b   5.53266265
_cell_length_c   5.53266265
_cell_angle_alpha   147.39413511
_cell_angle_beta   107.19355415
_cell_angle_gamma   82.06799469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(CrB3)2
_chemical_formula_sum   'Nd1 Cr2 B6'
_cell_volume   85.12942192
_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  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.84618000  0.84618000  0.00000000  1.0
  Cr  Cr2  1  0.15382000  0.15382000  0.00000000  1.0
  B  B3  1  0.13936600  0.50000000  0.63936600  1.0
  B  B4  1  0.86063400  0.50000000  0.36063400  1.0
  B  B5  1  0.43308200  0.69753400  0.73554800  1.0
  B  B6  1  0.03801300  0.30246600  0.73554800  1.0
  B  B7  1  0.96198700  0.69753400  0.26445200  1.0
  B  B8  1  0.56691800  0.30246600  0.26445200  1.0

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