AcLa3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-985059 · Space group: I4/mmm (#139)
Basic Information
Formula
AcLa3
MP-ID
mp-985059
Elements
2
Sites
4
Density
6.7936
g/cm³
Volume
157.34
ų
Cell a
6.5793
Å
Cell b
6.5793
Å
Cell c
6.5793
Å
α Angle
131.30
°
β Angle
131.30
°
γ Angle
71.34
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.59 | 5.3449 | 1.5 | (1,1,-1) |
| 18.34 | 4.8381 | 4.7 | (1,0,0) |
| 23.18 | 3.8365 | 1.4 | (0,0,1) |
| 28.64 | 3.1167 | 100.0 | (1,1,0) |
| 30.00 | 2.9784 | 1.5 | (2,1,-1) |
| 33.02 | 2.7128 | 34.5 | (1,-1,1) |
| 33.53 | 2.6725 | 16.6 | (2,2,-2) |
| 38.03 | 2.3662 | 1.7 | (1,0,1) |
| 45.21 | 2.0056 | 1.1 | (2,1,0) |
| 47.39 | 1.9183 | 12.7 | (0,0,2) |
| 47.77 | 1.9038 | 24.7 | (3,1,-1) |
| 56.32 | 1.6336 | 30.4 | (2,0,1) |
| 56.99 | 1.6159 | 14.7 | (3,3,-2) |
| 59.30 | 1.5584 | 13.0 | (2,2,0) |
| 69.27 | 1.3564 | 4.1 | (2,-2,2) |
| 70.47 | 1.3362 | 1.9 | (4,4,-4) |
| 76.61 | 1.2437 | 6.2 | (1,1,2) |
| 77.19 | 1.2359 | 12.1 | (4,2,-1) |
| 78.90 | 1.2132 | 5.7 | (1,-1,3) |
| 79.19 | 1.2095 | 5.7 | (4,0,0) |
| 80.05 | 1.1987 | 5.5 | (5,3,-3) |
| 88.51 | 1.1047 | 8.9 | (3,1,1) |
| 89.35 | 1.0964 | 4.4 | (4,4,-2) |
Energy Properties
Formation Energy/atom
0.02558
eV/atom
Energy/atom
-39.44238
eV/atom
Energy above Hull
0.0256
eV/atom
Uncorrected Energy
-39.4424
eV/atom
Volume/atom
39.34
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
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
25.050
GPa
GVRH
12.805
GPa
Young's Modulus E
32.822
GPa
Poisson Ratio ν
0.282
Pugh Ratio K/G
1.956
Vickers Hardness Est.
1.054
GPa
Ductility
Brittle
Anisotropy
0.880
Lame λ
16.513
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
La · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8800
Homogeneous Poisson ν
0.2820
Debye Temperature
154.8
K
Sound Velocity
1,530.0
m/s
Homogeneity
0.2820
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985059
Reference Citation
The crystal structure and related material properties of AcLa3 were obtained from the Materials Project database (MP-ID: mp-985059, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57927284
_cell_length_b 6.57927284
_cell_length_c 6.57927284
_cell_angle_alpha 131.29754605
_cell_angle_beta 131.29754605
_cell_angle_gamma 71.34076517
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac1 La3'
_cell_volume 157.34157769
_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 0.00000000 1.0
La La1 1 0.74999900 0.25000000 0.49999900 1.0
La La2 1 0.25000000 0.74999900 0.49999900 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
