Gd3Ni19B10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866774 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Gd3Ni19B10

MP-ID

mp-866774

Elements

Sites

Density

8.5666

g/cm³

Volume

328.56

Å³

Cell a

7.8703

Cell b

7.8703

Cell c

5.7566

α Angle

88.83

β Angle

88.83

γ Angle

67.18

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
13.51	6.5542	1.3	(1,1,0)
19.56	4.5384	4.7	(1,0,1)
19.82	4.4788	16.4	(1,0,-1)
20.28	4.3780	4.0	(1,1,1)
20.40	4.3542	3.6	(1,-1,0)
22.77	3.9054	21.6	(2,1,0)
24.55	3.6268	1.5	(2,0,0)
25.66	3.4723	5.8	(1,-1,1)
27.21	3.2771	3.6	(2,2,0)
27.32	3.2650	1.8	(2,1,1)
27.89	3.1992	5.0	(2,1,-1)
28.92	3.0873	15.6	(2,0,1)
31.08	2.8774	1.9	(0,0,2)
33.34	2.6872	21.4	(1,0,2)
33.66	2.6623	6.8	(1,0,-2)
33.71	2.6588	3.7	(1,1,2)
34.25	2.6184	19.7	(3,1,0)
34.34	2.6113	11.4	(1,1,-2)
35.38	2.5372	11.6	(2,-1,-1)
35.77	2.5104	48.4	(3,2,0)
37.19	2.4179	9.2	(3,0,0)
37.46	2.4011	31.6	(3,1,1)
37.46	2.4006	8.6	(1,-1,2)
38.03	2.3659	38.7	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.41298

eV/atom

Energy/atom

-7.25188

eV/atom

Energy above Hull

0.0163

eV/atom

Uncorrected Energy

-7.2519

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

0.7314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.1017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.594

Element Family

3d-TM

Solute Fraction

0.406

Interstitial Fraction

0.313

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4404

J/mol·K

Ω Parameter

0.3024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2277

smaller = more stable mixing

VEC

7.156

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8146

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.745

Family

Ni-based Alloy

Matrix Element

Ni · 0.594

Related Tasks

Related computation task IDs (3)

aaadohgr aaadwggg aaadyzpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866774

Reference Citation

The crystal structure and related material properties of Gd3Ni19B10 were obtained from the Materials Project database (MP-ID: mp-866774, 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_Gd3Ni19B10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87032094
_cell_length_b   7.87032094
_cell_length_c   5.75661295
_cell_angle_alpha   88.82989445
_cell_angle_beta   88.82989445
_cell_angle_gamma   67.17898785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3Ni19B10
_chemical_formula_sum   'Gd3 Ni19 B10'
_cell_volume   328.56466425
_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
  Gd  Gd0  1  0.37442000  0.37442000  0.88796900  1.0
  Gd  Gd1  1  0.62558000  0.62558000  0.11203100  1.0
  Gd  Gd2  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni4  1  0.37865300  0.87826900  0.42620900  1.0
  Ni  Ni5  1  0.12173100  0.62134700  0.57379100  1.0
  Ni  Ni6  1  0.62134700  0.12173100  0.57379100  1.0
  Ni  Ni7  1  0.87826900  0.37865300  0.42620900  1.0
  Ni  Ni8  1  0.71219500  0.22912100  0.19894400  1.0
  Ni  Ni9  1  0.77087900  0.28780500  0.80105600  1.0
  Ni  Ni10  1  0.28780500  0.77087900  0.80105600  1.0
  Ni  Ni11  1  0.22912100  0.71219500  0.19894400  1.0
  Ni  Ni12  1  0.81728800  0.81728800  0.77128600  1.0
  Ni  Ni13  1  0.18271200  0.18271200  0.22871400  1.0
  Ni  Ni14  1  0.04485500  0.51836800  0.19868200  1.0
  Ni  Ni15  1  0.48163200  0.95514500  0.80131800  1.0
  Ni  Ni16  1  0.95514500  0.48163200  0.80131800  1.0
  Ni  Ni17  1  0.51836800  0.04485500  0.19868200  1.0
  Ni  Ni18  1  0.37806900  0.37806900  0.37631900  1.0
  Ni  Ni19  1  0.62193100  0.62193100  0.62368100  1.0
  Ni  Ni20  1  0.83715500  0.83715500  0.20156200  1.0
  Ni  Ni21  1  0.16284500  0.16284500  0.79843800  1.0
  B  B22  1  0.65200400  0.85712100  0.47523900  1.0
  B  B23  1  0.14287900  0.34799600  0.52476100  1.0
  B  B24  1  0.61681700  0.38318300  0.50000000  1.0
  B  B25  1  0.38318300  0.61681700  0.50000000  1.0
  B  B26  1  0.85712100  0.65200400  0.47523900  1.0
  B  B27  1  0.34799600  0.14287900  0.52476100  1.0
  B  B28  1  0.70010600  0.06357400  0.93149500  1.0
  B  B29  1  0.93642600  0.29989400  0.06850500  1.0
  B  B30  1  0.29989400  0.93642600  0.06850500  1.0
  B  B31  1  0.06357400  0.70010600  0.93149500  1.0

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