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AcNi3B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253154 · Space group: Imma (#74)

Basic Information

Formula
AcNi3B
MP-ID
mp-3253154
Elements
3
Sites
10
Density
9.1383
g/cm³
Volume
150.42
ų
Cell a
6.0545
Å
Cell b
6.0545
Å
Cell c
6.0545
Å
α Angle
131.43
°
β Angle
106.02
°
γ Angle
93.58
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.20 5.4729 1.3 (1,0,0)
16.20 5.4729 1.3 (0,1,-1)
20.81 4.2692 33.5 (0,1,0)
21.43 4.1455 4.1 (1,1,-1)
24.43 3.6429 6.3 (1,-1,1)
30.63 2.9192 59.9 (2,0,-1)
32.30 2.7712 100.0 (1,-2,1)
32.73 2.7365 13.3 (2,0,0)
34.72 2.5840 47.6 (2,1,-1)
36.07 2.4901 7.5 (1,-1,-1)
38.63 2.3307 23.5 (2,-1,1)
39.77 2.2665 5.3 (1,-2,0)
39.77 2.2665 15.9 (0,1,1)
42.34 2.1346 19.2 (0,2,0)
42.34 2.1346 19.2 (2,0,-2)
43.67 2.0728 2.5 (2,2,-2)
44.05 2.0557 17.7 (2,-2,0)
45.02 2.0137 5.3 (0,3,-2)
45.02 2.0137 1.8 (1,2,-3)
47.05 1.9315 18.5 (1,-3,2)
49.23 1.8509 21.0 (3,1,-2)
50.00 1.8243 1.8 (3,0,0)
50.08 1.8215 6.4 (2,-2,2)
50.67 1.8016 8.9 (3,1,-1)
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Energy Properties

Formation Energy/atom
-0.38102
eV/atom
Energy/atom
-22.76682
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7668
eV/atom
Volume/atom
15.04
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.5831
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.194%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3407
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.699
Family
Ni-based Alloy
Matrix Element
Ni · 0.600

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253154
Reference Citation

The crystal structure and related material properties of AcNi3B were obtained from the Materials Project database (MP-ID: mp-3253154, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_AcNi3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05446453
_cell_length_b   6.05446464
_cell_length_c   6.05446437
_cell_angle_alpha   131.42917087
_cell_angle_beta   106.01789079
_cell_angle_gamma   93.57579041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcNi3B
_chemical_formula_sum   'Ac2 Ni6 B2'
_cell_volume   150.41852174
_cell_formula_units_Z   2
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
  Ac  Ac0  1  0.82433064  0.57433064  0.25000000  1.0
  Ac  Ac1  1  0.17566936  0.42566936  0.75000000  1.0
  Ni  Ni2  1  0.32995323  0.50000000  0.32995323  1.0
  Ni  Ni3  1  0.67004677  0.50000000  0.67004677  1.0
  Ni  Ni4  1  0.67004677  1.00000000  0.17004677  1.0
  Ni  Ni5  1  0.32995323  0.00000000  0.82995323  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.50000000  1.0
  B  B8  1  0.38261762  0.13261762  0.25000000  1.0
  B  B9  1  0.61738238  0.86738238  0.75000000  1.0
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