GdNiB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865177 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

GdNiB4

MP-ID

mp-865177

Elements

Sites

Density

7.0280

g/cm³

Volume

244.96

Å³

Cell a

6.8498

Cell b

6.8498

Cell c

6.8498

α Angle

112.89

β Angle

112.89

γ Angle

102.83

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.64	5.6670	2.4	(1,0,-1)
20.79	4.2718	11.3	(1,1,-1)
23.50	3.7863	73.6	(1,-1,1)
26.70	3.3393	2.4	(1,1,-2)
28.35	3.1482	21.2	(2,-1,-1)
31.58	2.8335	83.3	(2,0,-2)
33.47	2.6773	19.5	(2,-2,0)
33.62	2.6656	28.6	(2,1,-2)
39.73	2.2686	100.0	(3,-1,-1)
41.43	2.1796	6.2	(2,1,-3)
42.31	2.1359	14.4	(2,2,-2)
44.42	2.0395	14.9	(3,-2,-1)
45.73	1.9839	2.5	(2,2,-3)
48.06	1.8931	33.0	(2,-2,2)
48.17	1.8890	8.9	(3,0,-3)
48.96	1.8603	15.8	(3,1,-3)
52.90	1.7308	7.6	(3,-1,-3)
54.17	1.6933	19.4	(3,-3,1)
55.00	1.6697	1.1	(2,2,-4)
55.10	1.6668	1.8	(3,2,-3)
57.85	1.5940	4.1	(3,1,-4)
58.65	1.5741	25.8	(4,-2,-2)
59.93	1.5435	9.5	(4,-1,-3)
60.71	1.5255	12.3	(3,2,-4)

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Energy Properties

Formation Energy/atom

0.30227

eV/atom

Energy/atom

-7.46004

eV/atom

Energy above Hull

0.8500

eV/atom

Uncorrected Energy

-7.4600

eV/atom

Volume/atom

10.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7865

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003210

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4064

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.181%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3071

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.590

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadacnx aaadpexo aaadtjqq aaaerral aaafygtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865177

Reference Citation

The crystal structure and related material properties of GdNiB4 were obtained from the Materials Project database (MP-ID: mp-865177, 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_GdNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84981702
_cell_length_b   6.84981702
_cell_length_c   6.84981702
_cell_angle_alpha   112.88794647
_cell_angle_beta   112.88794647
_cell_angle_gamma   102.83473923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdNiB4
_chemical_formula_sum   'Gd4 Ni4 B16'
_cell_volume   244.95909457
_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
  Gd  Gd0  1  0.20340100  0.20340100  0.00000000  1.0
  Gd  Gd1  1  0.79659900  0.79659900  0.00000000  1.0
  Gd  Gd2  1  0.75000000  0.25000000  0.50000000  1.0
  Gd  Gd3  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.27145600  0.77145600  1.0
  Ni  Ni5  1  0.50000000  0.72854400  0.22854400  1.0
  Ni  Ni6  1  0.72854400  0.50000000  0.22854400  1.0
  Ni  Ni7  1  0.27145600  0.50000000  0.77145600  1.0
  B  B8  1  0.11163700  0.27561100  0.38724800  1.0
  B  B9  1  0.88836300  0.72438900  0.61275200  1.0
  B  B10  1  0.88836300  0.27561100  0.16397500  1.0
  B  B11  1  0.11163700  0.72438900  0.83602500  1.0
  B  B12  1  0.72438900  0.88836300  0.61275200  1.0
  B  B13  1  0.27561100  0.11163700  0.38724800  1.0
  B  B14  1  0.72438900  0.11163700  0.83602500  1.0
  B  B15  1  0.27561100  0.88836300  0.16397500  1.0
  B  B16  1  0.41807300  0.41807300  0.53125400  1.0
  B  B17  1  0.88681900  0.88681900  0.46874600  1.0
  B  B18  1  0.58192700  0.11318100  0.00000000  1.0
  B  B19  1  0.11318100  0.58192700  0.00000000  1.0
  B  B20  1  0.58192700  0.58192700  0.46874600  1.0
  B  B21  1  0.11318100  0.11318100  0.53125400  1.0
  B  B22  1  0.88681900  0.41807300  0.00000000  1.0
  B  B23  1  0.41807300  0.88681900  0.00000000  1.0

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