Ac3Lu
Traditional Materials TRAMP-ID: mp-1183123 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ac3Lu
MP-ID
mp-1183123
Elements
2
Sites
8
Density
8.5118
g/cm³
Volume
333.98
ų
Cell a
7.8194
Å
Cell b
7.8194
Å
Cell c
6.3073
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.23 | 4.6154 | 1.4 | (1,0,-1,1) |
| 26.32 | 3.3859 | 23.0 | (2,0,-2,0) |
| 28.30 | 3.1536 | 25.7 | (0,0,0,2) |
| 29.95 | 2.9832 | 100.0 | (2,0,-2,1) |
| 39.03 | 2.3077 | 16.6 | (2,0,-2,2) |
| 46.45 | 1.9549 | 20.3 | (4,-2,-2,0) |
| 51.14 | 1.7861 | 23.3 | (2,0,-2,3) |
| 54.18 | 1.6930 | 3.2 | (4,0,-4,0) |
| 55.29 | 1.6615 | 24.5 | (4,-2,-2,2) |
| 56.26 | 1.6351 | 17.4 | (4,0,-4,1) |
| 58.54 | 1.5768 | 3.5 | (0,0,0,4) |
| 62.24 | 1.4916 | 1.4 | (4,-4,0,2) |
| 62.24 | 1.4916 | 2.9 | (4,0,-4,2) |
| 65.28 | 1.4294 | 3.8 | (2,0,-2,4) |
| 71.56 | 1.3186 | 8.6 | (4,0,-4,3) |
| 74.08 | 1.2798 | 1.7 | (6,-2,-4,0) |
| 75.86 | 1.2542 | 9.7 | (6,-2,-4,1) |
| 75.86 | 1.2542 | 4.9 | (4,2,-6,1) |
| 77.83 | 1.2273 | 9.2 | (4,-2,-2,4) |
| 81.10 | 1.1858 | 2.7 | (6,-2,-4,2) |
| 81.10 | 1.1858 | 1.4 | (4,2,-6,2) |
| 81.41 | 1.1821 | 6.2 | (2,0,-2,5) |
| 83.85 | 1.1539 | 1.3 | (4,0,-4,4) |
| 86.17 | 1.1286 | 1.2 | (6,-6,0,0) |
Energy Properties
Formation Energy/atom
0.07531
eV/atom
Energy/atom
-60.92277
eV/atom
Energy above Hull
0.0753
eV/atom
Uncorrected Energy
-4.1458
eV/atom
Volume/atom
41.75
ų
c/a Ratio
0.8066
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2450
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000730
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
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.591
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183123
Reference Citation
The crystal structure and related material properties of Ac3Lu were obtained from the Materials Project database (MP-ID: mp-1183123, 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_Ac3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81939054
_cell_length_b 7.81939054
_cell_length_c 6.30725200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Lu
_chemical_formula_sum 'Ac6 Lu2'
_cell_volume 333.97703406
_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 0.82973000 0.17027000 0.75000000 1.0
Ac Ac1 1 0.34054100 0.17027000 0.75000000 1.0
Ac Ac2 1 0.82973000 0.65945900 0.75000000 1.0
Ac Ac3 1 0.17027000 0.82973000 0.25000000 1.0
Ac Ac4 1 0.65945900 0.82973000 0.25000000 1.0
Ac Ac5 1 0.17027000 0.34054100 0.25000000 1.0
Lu Lu6 1 0.66666700 0.33333300 0.25000000 1.0
Lu Lu7 1 0.33333300 0.66666700 0.75000000 1.0
