Basic Information
Formula
Ac3Nd
MP-ID
mp-985554
Elements
2
Sites
8
Density
7.8156
g/cm³
Volume
350.67
ų
Cell a
7.9941
Å
Cell b
7.9941
Å
Cell c
6.3362
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 |
|---|---|---|---|
| 18.99 | 4.6741 | 1.9 | (1,0,-1,-1) |
| 18.99 | 4.6741 | 3.9 | (1,0,-1,1) |
| 22.24 | 3.9971 | 1.5 | (1,1,-2,0) |
| 25.74 | 3.4616 | 15.5 | (2,-2,0,0) |
| 25.74 | 3.4616 | 15.5 | (2,0,-2,0) |
| 25.74 | 3.4616 | 15.5 | (0,2,-2,0) |
| 28.17 | 3.1681 | 49.6 | (0,0,0,2) |
| 29.40 | 3.0378 | 100.0 | (2,0,-2,-1) |
| 29.40 | 3.0378 | 66.7 | (2,0,-2,1) |
| 29.40 | 3.0378 | 33.3 | (0,2,-2,1) |
| 38.52 | 2.3371 | 10.9 | (2,0,-2,-2) |
| 38.52 | 2.3371 | 10.9 | (2,-2,0,2) |
| 38.52 | 2.3371 | 10.9 | (2,0,-2,2) |
| 45.38 | 1.9985 | 13.8 | (4,-2,-2,0) |
| 45.38 | 1.9985 | 13.8 | (2,-4,2,0) |
| 45.38 | 1.9985 | 13.8 | (2,2,-4,0) |
| 50.63 | 1.8030 | 15.2 | (2,0,-2,-3) |
| 50.63 | 1.8030 | 7.6 | (0,2,-2,-3) |
| 50.63 | 1.8030 | 15.2 | (2,0,-2,3) |
| 50.63 | 1.8030 | 7.6 | (0,2,-2,3) |
| 52.90 | 1.7308 | 2.2 | (4,-4,0,0) |
| 52.90 | 1.7308 | 2.2 | (4,0,-4,0) |
| 52.90 | 1.7308 | 2.2 | (0,4,-4,0) |
| 54.27 | 1.6903 | 8.2 | (4,-2,-2,-2) |
Energy Properties
Formation Energy/atom
0.01853
eV/atom
Energy/atom
-58.81409
eV/atom
Energy above Hull
0.0185
eV/atom
Uncorrected Energy
-58.8141
eV/atom
Volume/atom
43.83
ų
c/a Ratio
0.7926
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1010
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000290
μB/ų
Elastic Properties
KVRH
26.403
GPa
GVRH
14.982
GPa
Young's Modulus E
37.797
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.762
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.076
Lame λ
16.415
GPa
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
0.709
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985554
Reference Citation
The crystal structure and related material properties of Ac3Nd were obtained from the Materials Project database (MP-ID: mp-985554, 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_Ac3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99413076
_cell_length_b 7.99412672
_cell_length_c 6.33618363
_cell_angle_alpha 89.99999945
_cell_angle_beta 90.00002837
_cell_angle_gamma 120.00002364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Nd
_chemical_formula_sum 'Ac6 Nd2'
_cell_volume 350.67157123
_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 0.83091477 0.16908506 0.74999958 1.0
Ac Ac1 1 0.33817006 0.16908484 0.74999911 1.0
Ac Ac2 1 0.83091485 0.66182926 0.74999918 1.0
Ac Ac3 1 0.16903874 0.83096057 0.25000183 1.0
Ac Ac4 1 0.66192215 0.83096065 0.25000153 1.0
Ac Ac5 1 0.16903864 0.33807736 0.25000140 1.0
Nd Nd6 1 0.66666679 0.33333176 0.24998994 1.0
Nd Nd7 1 0.33333299 0.66666751 0.75001143 1.0
