Ac3La
传统材料 TRAMP-ID: mp-985540 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ac3La
MP-ID
mp-985540
Elements
2
Sites
8
Density
7.5104
g/cm³
Volume
362.56
ų
Cell a
8.0216
Å
Cell b
8.0216
Å
Cell c
6.5062
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 |
|---|---|---|---|
| 12.74 | 6.9469 | 1.5 | (1,-1,0,0) |
| 18.69 | 4.7488 | 3.3 | (0,1,-1,1) |
| 18.69 | 4.7488 | 3.3 | (1,-1,0,1) |
| 18.69 | 4.7488 | 3.3 | (1,0,-1,1) |
| 22.16 | 4.0108 | 1.4 | (1,-2,1,0) |
| 22.16 | 4.0108 | 2.7 | (2,-1,-1,0) |
| 25.65 | 3.4735 | 22.9 | (0,2,-2,0) |
| 25.65 | 3.4735 | 22.9 | (2,-2,0,0) |
| 25.65 | 3.4734 | 22.9 | (2,0,-2,0) |
| 27.42 | 3.2531 | 77.8 | (0,0,0,2) |
| 29.14 | 3.0641 | 100.0 | (0,2,-2,1) |
| 29.14 | 3.0641 | 100.0 | (2,-2,0,1) |
| 29.14 | 3.0641 | 100.0 | (2,0,-2,1) |
| 35.53 | 2.5265 | 1.8 | (2,-1,-1,2) |
| 37.89 | 2.3744 | 16.8 | (0,2,-2,2) |
| 37.89 | 2.3744 | 16.8 | (2,-2,0,2) |
| 37.89 | 2.3744 | 16.8 | (2,0,-2,2) |
| 45.22 | 2.0054 | 20.5 | (2,-4,2,0) |
| 45.22 | 2.0054 | 20.5 | (2,2,-4,0) |
| 45.22 | 2.0054 | 20.5 | (4,-2,-2,0) |
| 49.55 | 1.8396 | 47.4 | (2,-2,0,3) |
| 49.55 | 1.8396 | 23.7 | (2,0,-2,3) |
| 52.71 | 1.7367 | 3.3 | (0,4,-4,0) |
| 52.71 | 1.7367 | 3.3 | (4,-4,0,0) |
Energy Properties
Formation Energy/atom
0.02414
eV/atom
Energy/atom
-58.89016
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-58.8902
eV/atom
Volume/atom
45.32
ų
c/a Ratio
0.8111
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8029
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.705
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985540
Reference Citation
The crystal structure and related material properties of Ac3La were obtained from the Materials Project database (MP-ID: mp-985540, 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_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02157841
_cell_length_b 8.02159141
_cell_length_c 6.50624452
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00004439
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3La
_chemical_formula_sum 'Ac6 La2'
_cell_volume 362.56108532
_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 0.83188043 0.16811957 0.75000000 1.0
Ac Ac1 1 0.33623915 0.16811957 0.75000000 1.0
Ac Ac2 1 0.83188043 0.66376085 0.75000000 1.0
Ac Ac3 1 0.16811957 0.83188143 0.24999900 1.0
Ac Ac4 1 0.66376185 0.83188143 0.24999900 1.0
Ac Ac5 1 0.16811857 0.33623815 0.24999900 1.0
La La6 1 0.66666700 0.33333400 0.24999900 1.0
La La7 1 0.33333300 0.66666600 0.75000000 1.0
