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Ac3Si

Traditional Materials TRA

MP-ID: mp-1183122 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ac3Si
MP-ID
mp-1183122
Elements
2
Sites
8
Density
8.5282
g/cm³
Volume
276.13
ų
Cell a
7.5850
Å
Cell b
7.5850
Å
Cell c
5.5421
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.48 6.5688 1.1 (1,0,-1,0)
20.97 4.2359 34.7 (1,0,-1,1)
20.97 4.2359 17.4 (1,-1,0,1)
23.46 3.7925 14.2 (2,-1,-1,0)
27.15 3.2844 37.3 (2,0,-2,0)
31.67 2.8255 100.0 (2,0,-2,1)
31.67 2.8255 50.0 (2,-2,0,1)
32.31 2.7710 33.8 (0,0,0,2)
36.18 2.4828 16.2 (3,-1,-2,0)
39.78 2.2658 3.2 (3,-1,-2,1)
40.31 2.2374 7.3 (2,-1,-1,2)
41.23 2.1896 4.8 (3,0,-3,0)
42.69 2.1179 22.6 (2,0,-2,2)
44.49 2.0364 9.8 (3,0,-3,1)
47.98 1.8963 28.3 (4,-2,-2,0)
49.28 1.8491 13.8 (3,-1,-2,2)
51.38 1.7784 5.2 (1,0,-1,3)
52.90 1.7308 5.0 (4,-1,-3,1)
53.32 1.7180 4.7 (3,0,-3,2)
56.00 1.6422 2.6 (4,0,-4,0)
56.00 1.6422 1.3 (4,-4,0,0)
57.21 1.6101 28.9 (2,0,-2,3)
58.63 1.5745 22.5 (4,0,-4,1)
59.03 1.5649 30.9 (4,-2,-2,2)
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Energy Properties

Formation Energy/atom
-0.27468
eV/atom
Energy/atom
-53.94623
eV/atom
Energy above Hull
0.0812
eV/atom
Uncorrected Energy
-4.4801
eV/atom
Volume/atom
34.52
ų
c/a Ratio
0.7307

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Binary Alloy
Matrix Element
Ac · 0.750

Related Tasks

Related computation task IDs (2)
aaadvclc aaaecrkv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183122
Reference Citation

The crystal structure and related material properties of Ac3Si were obtained from the Materials Project database (MP-ID: mp-1183122, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Ac3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58503972
_cell_length_b   7.58503972
_cell_length_c   5.54207400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Si
_chemical_formula_sum   'Ac6 Si2'
_cell_volume   276.13323517
_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  0.18118400  0.36236700  0.25000000  1.0
  Ac  Ac1  1  0.63763300  0.81881600  0.25000000  1.0
  Ac  Ac2  1  0.18118400  0.81881600  0.25000000  1.0
  Ac  Ac3  1  0.81881600  0.63763300  0.75000000  1.0
  Ac  Ac4  1  0.36236700  0.18118400  0.75000000  1.0
  Ac  Ac5  1  0.81881600  0.18118400  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0
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