Ba2AcLaSi4
High-Entropy Materials HEAMP-ID: mp-3248885 · Space group: Amm2 (#38)
Basic Information
Formula
Ba2AcLaSi4
MP-ID
mp-3248885
Elements
4
Sites
8
Density
5.1102
g/cm³
Volume
244.65
ų
Cell a
7.8844
Å
Cell b
7.8844
Å
Cell c
6.8304
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
144.82
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.77 | 7.5157 | 20.5 | (1,-1,0) |
| 12.96 | 6.8304 | 6.2 | (0,0,1) |
| 17.55 | 5.0548 | 8.8 | (1,-1,1) |
| 19.54 | 4.5429 | 32.2 | (1,0,0) |
| 19.54 | 4.5429 | 32.2 | (0,1,0) |
| 23.52 | 3.7826 | 24.9 | (1,0,1) |
| 23.68 | 3.7579 | 22.8 | (2,-2,0) |
| 25.80 | 3.4532 | 1.7 | (2,-1,0) |
| 25.80 | 3.4532 | 1.7 | (1,-2,0) |
| 26.09 | 3.4152 | 61.7 | (0,0,2) |
| 27.08 | 3.2925 | 81.4 | (2,-2,1) |
| 28.97 | 3.0817 | 100.0 | (2,-1,1) |
| 28.97 | 3.0817 | 100.0 | (1,-2,1) |
| 32.81 | 2.7298 | 95.6 | (1,0,2) |
| 35.30 | 2.5427 | 9.5 | (3,-2,0) |
| 35.30 | 2.5427 | 9.5 | (2,-3,0) |
| 35.52 | 2.5274 | 23.1 | (2,-2,2) |
| 35.84 | 2.5052 | 10.0 | (3,-3,0) |
| 37.02 | 2.4282 | 2.1 | (2,-1,2) |
| 37.02 | 2.4282 | 2.1 | (1,-2,2) |
| 37.75 | 2.3829 | 8.4 | (3,-2,1) |
| 37.75 | 2.3829 | 8.4 | (2,-3,1) |
| 37.75 | 2.3829 | 42.6 | (1,1,0) |
| 38.27 | 2.3520 | 1.5 | (3,-3,1) |
Energy Properties
Formation Energy/atom
-0.61043
eV/atom
Energy/atom
-23.92000
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.9200
eV/atom
Volume/atom
30.58
ų
c/a Ratio
0.8663
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0209
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
1.6247
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.680%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4586
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.740
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248885
Reference Citation
The crystal structure and related material properties of Ba2AcLaSi4 were obtained from the Materials Project database (MP-ID: mp-3248885, 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_Ba2AcLaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88440094
_cell_length_b 7.88439936
_cell_length_c 6.83043775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.81744515
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AcLaSi4
_chemical_formula_sum 'Ba2 Ac1 La1 Si4'
_cell_volume 244.65081210
_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
Ba Ba0 1 0.28016568 0.71983432 0.75000000 1.0
Ba Ba1 1 0.72207210 0.27792790 0.25000000 1.0
Ac Ac2 1 0.54973901 0.45026099 0.75000000 1.0
La La3 1 0.45286669 0.54713331 0.25000000 1.0
Si Si4 1 0.92380367 0.07619633 0.93300362 1.0
Si Si5 1 0.07377409 0.92622591 0.07254087 1.0
Si Si6 1 0.92380367 0.07619633 0.56699638 1.0
Si Si7 1 0.07377409 0.92622591 0.42745913 1.0
