Basic Information
Formula
Ac3LaSi8
MP-ID
mp-3293704
Elements
3
Sites
12
Density
6.1450
g/cm³
Volume
282.28
ų
Cell a
4.5282
Å
Cell b
4.5282
Å
Cell c
13.7664
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.42 | 13.7664 | 5.1 | (0,0,1) |
| 12.86 | 6.8832 | 1.4 | (0,0,2) |
| 19.60 | 4.5282 | 1.2 | (1,0,0) |
| 20.65 | 4.3015 | 55.9 | (1,0,1) |
| 23.52 | 3.7830 | 1.6 | (1,0,2) |
| 25.89 | 3.4416 | 20.8 | (0,0,4) |
| 27.68 | 3.2231 | 52.1 | (1,0,3) |
| 28.62 | 3.1187 | 1.2 | (1,1,1) |
| 30.80 | 2.9032 | 100.0 | (1,1,2) |
| 38.26 | 2.3526 | 34.3 | (1,0,5) |
| 39.81 | 2.2641 | 32.0 | (2,0,0) |
| 45.26 | 2.0035 | 16.1 | (2,1,1) |
| 48.10 | 1.8915 | 16.5 | (2,0,4) |
| 48.83 | 1.8650 | 11.5 | (1,1,6) |
| 49.18 | 1.8527 | 22.2 | (2,1,3) |
| 50.60 | 1.8039 | 14.9 | (1,0,7) |
| 53.23 | 1.7208 | 3.3 | (0,0,8) |
| 56.40 | 1.6313 | 22.4 | (2,1,5) |
| 57.57 | 1.6010 | 11.0 | (2,2,0) |
| 61.84 | 1.5004 | 3.3 | (3,0,1) |
| 64.16 | 1.4516 | 7.1 | (2,2,4) |
| 64.28 | 1.4492 | 4.6 | (1,0,9) |
| 65.05 | 1.4338 | 4.9 | (3,0,3) |
| 66.25 | 1.4108 | 13.4 | (2,1,7) |
Energy Properties
Formation Energy/atom
-0.61926
eV/atom
Energy/atom
-26.10653
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.1065
eV/atom
Volume/atom
23.52
ų
c/a Ratio
3.0402
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8240
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8504
J/mol·K
Ω Parameter
1.3710
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.713%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3771
smaller = more stable mixing
VEC
3.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.769
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7500
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293704
Reference Citation
The crystal structure and related material properties of Ac3LaSi8 were obtained from the Materials Project database (MP-ID: mp-3293704, 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
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Raw CIF Data
# generated using pymatgen
data_Ac3LaSi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52820638
_cell_length_b 4.52820638
_cell_length_c 13.76643155
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3LaSi8
_chemical_formula_sum 'Ac3 La1 Si8'
_cell_volume 282.27590238
_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
Ac Ac0 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac1 1 0.50000000 0.00000000 0.75170646 1.0
Ac Ac2 1 0.00000000 0.50000000 0.24829354 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.91601298 1.0
Si Si5 1 0.50000000 0.50000000 0.41471479 1.0
Si Si6 1 0.00000000 0.50000000 0.83915617 1.0
Si Si7 1 0.50000000 0.00000000 0.33254634 1.0
Si Si8 1 0.00000000 0.00000000 0.08398702 1.0
Si Si9 1 0.50000000 0.50000000 0.58528521 1.0
Si Si10 1 0.50000000 0.00000000 0.16084383 1.0
Si Si11 1 0.00000000 0.50000000 0.66745366 1.0
