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Ac3Yb

Traditional Materials TRA

MP-ID: mp-972002 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ac3Yb
MP-ID
mp-972002
Elements
2
Sites
8
Density
8.4629
g/cm³
Volume
335.15
ų
Cell a
7.8817
Å
Cell b
7.8817
Å
Cell c
6.2297
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)
2θd (Å)Ihkl
19.29 4.6014 2.3 (1,0,-1,1)
26.11 3.4129 35.0 (2,0,-2,0)
28.66 3.1148 37.1 (0,0,0,2)
29.85 2.9932 100.0 (2,0,-2,1)
29.85 2.9932 50.0 (2,-2,0,1)
39.16 2.3007 24.5 (2,0,-2,2)
46.06 1.9704 30.9 (4,-2,-2,0)
51.52 1.7740 33.9 (2,0,-2,3)
53.71 1.7065 3.3 (4,0,-4,0)
53.71 1.7065 1.6 (4,-4,0,0)
55.16 1.6652 12.2 (2,2,-4,2)
55.16 1.6652 24.5 (4,-2,-2,2)
55.86 1.6458 26.4 (4,0,-4,1)
59.34 1.5574 5.0 (0,0,0,4)
62.01 1.4966 4.3 (4,0,-4,2)
62.01 1.4966 2.1 (4,-4,0,2)
65.93 1.4169 5.5 (2,0,-2,4)
71.57 1.3184 8.5 (4,0,-4,3)
71.57 1.3184 4.3 (4,-4,0,3)
73.40 1.2900 2.6 (6,-2,-4,0)
73.40 1.2900 1.3 (6,-4,-2,0)
75.22 1.2632 14.7 (6,-2,-4,1)
75.22 1.2632 7.3 (6,-4,-2,1)
78.24 1.2218 13.5 (4,-2,-2,4)
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Energy Properties

Formation Energy/atom
0.05088
eV/atom
Energy/atom
-60.55957
eV/atom
Energy above Hull
0.0509
eV/atom
Uncorrected Energy
-60.5596
eV/atom
Volume/atom
41.89
ų
c/a Ratio
0.7904

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.4284
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001280
μB/ų

Elastic Properties

KVRH
0.000
GPa
GVRH
11.311
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
0.000
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-1,375.217
Lame λ
-7.541
GPa

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
0.607
Family
Binary Alloy
Matrix Element
Ac · 0.750

Related Tasks

Related computation task IDs (3)
aaacdibi aaaduzez aaahbamt

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972002
Reference Citation

The crystal structure and related material properties of Ac3Yb were obtained from the Materials Project database (MP-ID: mp-972002, 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
Raw CIF Data 
# generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88173603
_cell_length_b   7.88173603
_cell_length_c   6.22966536
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Yb
_chemical_formula_sum   'Ac6 Yb2'
_cell_volume   335.14993835
_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  0.17066354  0.34132607  0.25000000  1.0
  Ac  Ac1  1  0.65867393  0.82933646  0.25000000  1.0
  Ac  Ac2  1  0.17066354  0.82933646  0.25000000  1.0
  Ac  Ac3  1  0.82933646  0.65867393  0.75000000  1.0
  Ac  Ac4  1  0.34132607  0.17066354  0.75000000  1.0
  Ac  Ac5  1  0.82933646  0.17066354  0.75000000  1.0
  Yb  Yb6  1  0.33333300  0.66666700  0.75000000  1.0
  Yb  Yb7  1  0.66666700  0.33333300  0.25000000  1.0
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