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HEAS Data Platform · Materials Science Database

AcN

Elasticity Data ELA

MP-ID: mp-866056 · Space group: P6_3mc (#186)

Basic Information

Formula
AcN
MP-ID
mp-866056
Elements
2
Sites
4
Density
8.0136
g/cm³
Volume
99.88
ų
Cell a
4.2803
Å
Cell b
4.2803
Å
Cell c
6.2951
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.01 3.7068 20.6 (1,-1,0,0)
24.01 3.7068 20.6 (0,1,-1,0)
24.01 3.7068 20.6 (1,0,-1,0)
27.93 3.1942 33.3 (1,-1,0,-1)
27.93 3.1942 33.3 (0,1,-1,1)
27.93 3.1942 100.0 (1,0,-1,1)
27.93 3.1942 33.3 (0,1,-1,-1)
28.35 3.1476 50.5 (0,0,0,2)
37.48 2.3993 12.2 (1,-1,0,-2)
37.48 2.3993 18.3 (1,0,-1,2)
37.48 2.3993 6.1 (0,1,-1,-2)
42.23 2.1401 18.7 (1,-2,1,0)
42.23 2.1401 18.7 (2,-1,-1,0)
42.23 2.1401 18.7 (1,1,-2,0)
49.16 1.8534 3.0 (2,-2,0,0)
49.16 1.8534 6.0 (2,0,-2,0)
49.94 1.8261 8.0 (1,-1,0,-3)
49.94 1.8261 8.0 (0,1,-1,3)
49.94 1.8261 24.1 (1,0,-1,3)
49.94 1.8261 8.0 (0,1,-1,-3)
51.39 1.7780 6.6 (2,-2,0,-1)
51.39 1.7780 13.3 (2,-2,0,1)
51.39 1.7780 13.3 (2,0,-2,1)
51.39 1.7780 6.6 (0,2,-2,-1)
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Energy Properties

Formation Energy/atom
-1.32256
eV/atom
Energy/atom
-40.20568
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.2057
eV/atom
Volume/atom
24.97
ų
c/a Ratio
1.4707

Electronic Properties

Metallic
Non-metal
Band Gap
0.062
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
77.703
GPa
GVRH
18.975
GPa
Young's Modulus E
52.640
GPa
Poisson Ratio ν
0.387
Pugh Ratio K/G
4.095
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.614
Lame λ
65.053
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.500
Element Family
Actinide
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6140
Homogeneous Poisson ν
0.3870
Debye Temperature
457.1
K
Sound Velocity
1,738.8
m/s
Homogeneity
0.3870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-866056
Reference Citation

The crystal structure and related material properties of AcN were obtained from the Materials Project database (MP-ID: mp-866056, 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_AcN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28027796
_cell_length_b   4.28027824
_cell_length_c   6.29513537
_cell_angle_alpha   89.99995608
_cell_angle_beta   90.00002220
_cell_angle_gamma   120.00002843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcN
_chemical_formula_sum   'Ac2 N2'
_cell_volume   99.88023486
_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  0.00000093  -0.00000015  0.98489493  1.0
  Ac  Ac1  1  0.33333083  0.66666367  0.48489334  1.0
  N  N2  1  0.99999964  0.99999728  0.39009851  1.0
  N  N3  1  0.33333360  0.66666720  0.89011322  1.0
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