AcTbZn4Ru

High-Entropy Materials HEA

MP-ID: mp-3292063 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

AcTbZn4Ru

MP-ID

mp-3292063

Elements

Sites

Density

9.0549

g/cm³

Volume

274.58

Å³

Cell a

7.1033

Cell b

7.1033

Cell c

5.4418

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
20.56	4.3198	20.7	(1,0,1)
25.07	3.5517	45.5	(2,0,0)
30.05	2.9742	18.2	(2,0,1)
32.64	2.7435	98.5	(2,1,1)
32.92	2.7209	4.4	(0,0,2)
35.33	2.5409	10.9	(1,0,2)
35.75	2.5114	87.7	(2,2,0)
37.60	2.3924	100.0	(1,1,2)
39.52	2.2803	1.1	(2,2,1)
40.14	2.2463	6.9	(3,1,0)
41.60	2.1712	67.0	(3,0,1)
41.82	2.1599	13.8	(2,0,2)
50.30	1.8139	1.1	(0,0,3)
51.46	1.7758	18.0	(4,0,0)
52.03	1.7575	2.3	(1,0,3)
52.85	1.7322	43.9	(3,1,2)
53.73	1.7061	3.1	(1,1,3)
54.34	1.6882	1.5	(4,0,1)
54.83	1.6743	2.9	(3,3,0)
55.99	1.6425	12.7	(4,1,1)
57.01	1.6154	6.1	(2,0,3)
57.78	1.5957	8.5	(3,2,2)
58.07	1.5884	27.4	(4,2,0)
58.60	1.5752	11.6	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.38784

eV/atom

Energy/atom

-23.37797

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3780

eV/atom

Volume/atom

19.61

Å³

c/a Ratio

0.7661

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

9.9188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3514

smaller = more stable mixing

VEC

9.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292063

Reference Citation

The crystal structure and related material properties of AcTbZn4Ru were obtained from the Materials Project database (MP-ID: mp-3292063, 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_AcTbZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10333833
_cell_length_b   7.10333833
_cell_length_c   5.44176342
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcTbZn4Ru
_chemical_formula_sum   'Ac2 Tb2 Zn8 Ru2'
_cell_volume   274.57731766
_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  0.00000000  0.50000000  0.78164719  1.0
  Ac  Ac1  1  0.50000000  0.00000000  0.21835281  1.0
  Tb  Tb2  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18572392  0.68572392  0.29996527  1.0
  Zn  Zn5  1  0.81427608  0.68572392  0.29996527  1.0
  Zn  Zn6  1  0.81427608  0.31427608  0.29996527  1.0
  Zn  Zn7  1  0.31427608  0.18572392  0.70003473  1.0
  Zn  Zn8  1  0.18572392  0.31427608  0.29996527  1.0
  Zn  Zn9  1  0.68572392  0.18572392  0.70003473  1.0
  Zn  Zn10  1  0.68572392  0.81427608  0.70003473  1.0
  Zn  Zn11  1  0.31427608  0.81427608  0.70003473  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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