Ac9YbRu4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295704 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ac9YbRu4

MP-ID

mp-3295704

Elements

Sites

Density

9.3367

g/cm³

Volume

466.02

Å³

Cell a

9.4772

Cell b

9.4245

Cell c

7.6706

α Angle

84.71

β Angle

84.85

γ Angle

43.12

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.11	8.7471	1.2	(1,1,0)
13.68	6.4741	1.3	(1,0,0)
18.26	4.8592	10.4	(1,0,-1)
18.38	4.8282	5.6	(0,1,-1)
23.31	3.8169	11.0	(0,0,2)
23.73	3.7491	3.3	(2,1,-1)
23.92	3.7204	4.4	(1,2,-1)
24.52	3.6311	11.6	(1,1,2)
25.65	3.4727	26.3	(1,-1,0)
26.38	3.3792	33.4	(1,1,-2)
26.68	3.3412	32.3	(0,1,2)
26.72	3.3364	27.4	(1,0,2)
27.52	3.2416	8.6	(1,0,-2)
27.56	3.2370	1.9	(2,0,0)
27.64	3.2279	7.6	(0,1,-2)
28.19	3.1652	56.6	(1,-1,-1)
28.27	3.1568	58.1	(1,-1,1)
28.47	3.1354	96.9	(3,2,0)
28.67	3.1142	100.0	(2,3,0)
29.52	3.0263	35.3	(2,2,2)
29.61	3.0174	36.0	(2,1,2)
29.62	3.0161	18.0	(2,0,1)
29.65	3.0133	36.6	(1,2,2)
29.70	3.0082	19.1	(0,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.17042

eV/atom

Energy/atom

-54.16791

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.1679

eV/atom

Volume/atom

33.29

Å³

c/a Ratio

0.8094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.643

Element Family

Actinide

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4969

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295704

Reference Citation

The crystal structure and related material properties of Ac9YbRu4 were obtained from the Materials Project database (MP-ID: mp-3295704, 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_Ac9YbRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47714688
_cell_length_b   9.42447105
_cell_length_c   7.67062214
_cell_angle_alpha   84.70532100
_cell_angle_beta   84.84958082
_cell_angle_gamma   43.11736664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac9YbRu4
_chemical_formula_sum   'Ac9 Yb1 Ru4'
_cell_volume   466.02367099
_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  0.18815794  0.99747842  0.59864179  1.0
  Ac  Ac1  1  0.99706285  0.18623831  0.09621717  1.0
  Ac  Ac2  1  0.81047985  0.99932584  0.40359128  1.0
  Ac  Ac3  1  0.35607727  0.22264703  0.82395711  1.0
  Ac  Ac4  1  0.78481942  0.64174202  0.68313348  1.0
  Ac  Ac5  1  0.64643300  0.78083988  0.17952614  1.0
  Ac  Ac6  1  0.21805825  0.35828121  0.32055534  1.0
  Ac  Ac7  1  0.56316071  0.43400304  0.75279431  1.0
  Ac  Ac8  1  0.42830057  0.57002566  0.24785975  1.0
  Yb  Yb9  1  0.99477953  0.81489058  0.90173881  1.0
  Ru  Ru10  1  0.17453685  0.60509319  0.56594247  1.0
  Ru  Ru11  1  0.39372762  0.83621917  0.92377190  1.0
  Ru  Ru12  1  0.82909136  0.38583660  0.42793441  1.0
  Ru  Ru13  1  0.61531577  0.16738003  0.07433804  1.0

Get direct link