Tb4CeAl2Ru3

高熵材料 HEA

MP-ID: mp-3296051 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb4CeAl2Ru3

MP-ID

mp-3296051

Elements

Sites

Density

8.4122

g/cm³

Volume

447.30

Å³

Cell a

8.4787

Cell b

8.3669

Cell c

8.3386

α Angle

109.98

β Angle

109.41

γ Angle

110.42

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
12.80	6.9159	6.8	(1,-1,0)
12.90	6.8622	4.9	(1,0,-1)
12.94	6.8409	9.5	(0,1,-1)
12.98	6.8218	10.6	(1,0,0)
13.16	6.7281	9.2	(0,0,1)
13.20	6.7081	7.5	(0,1,0)
18.27	4.8567	18.1	(1,-1,1)
18.47	4.8047	23.3	(1,1,-1)
18.53	4.7891	19.4	(1,-1,-1)
22.24	3.9978	4.2	(2,-1,0)
22.30	3.9867	8.4	(2,-1,-1)
22.37	3.9742	4.8	(1,-2,1)
22.38	3.9728	5.4	(2,0,-1)
22.55	3.9436	6.0	(1,1,-2)
22.62	3.9315	2.4	(0,1,-2)
22.63	3.9292	3.9	(1,-2,0)
22.69	3.9196	1.7	(0,2,-1)
22.70	3.9173	2.5	(1,0,-2)
22.83	3.8948	1.2	(1,0,1)
23.07	3.8559	2.6	(0,1,1)
25.76	3.4580	41.4	(2,-2,0)
25.97	3.4311	29.7	(2,0,-2)
26.05	3.4205	32.6	(0,2,-2)
26.13	3.4109	34.4	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.56857

eV/atom

Energy/atom

-25.11698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1170

eV/atom

Volume/atom

22.36

Å³

c/a Ratio

0.9835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3574

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

2.0975

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4761

smaller = more stable mixing

VEC

6.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.762

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296051

Reference Citation

The crystal structure and related material properties of Tb4CeAl2Ru3 were obtained from the Materials Project database (MP-ID: mp-3296051, 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_Tb4CeAl2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47867323
_cell_length_b   8.36691505
_cell_length_c   8.33858044
_cell_angle_alpha   109.98063689
_cell_angle_beta   109.41339066
_cell_angle_gamma   110.42056464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4CeAl2Ru3
_chemical_formula_sum   'Tb8 Ce2 Al4 Ru6'
_cell_volume   447.29699077
_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
  Tb  Tb0  1  0.78327241  0.78901137  0.77947993  1.0
  Tb  Tb1  1  0.31782584  0.56551021  0.75640075  1.0
  Tb  Tb2  1  0.75281230  0.31728357  0.56857115  1.0
  Tb  Tb3  1  0.56615448  0.74860683  0.31066617  1.0
  Tb  Tb4  1  0.72208332  0.50406511  0.99864483  1.0
  Tb  Tb5  1  0.99821049  0.71866108  0.50634258  1.0
  Tb  Tb6  1  0.50158754  0.99073470  0.71543125  1.0
  Tb  Tb7  1  0.25551503  0.19086281  0.93382483  1.0
  Ce  Ce8  1  0.94418469  0.25060427  0.19679787  1.0
  Ce  Ce9  1  0.19884908  0.94238774  0.25215726  1.0
  Al  Al10  1  0.41760635  0.41232507  0.41102361  1.0
  Al  Al11  1  0.08966373  0.49017127  0.99782095  1.0
  Al  Al12  1  0.99839121  0.08813233  0.50039086  1.0
  Al  Al13  1  0.50259748  0.01266815  0.09378679  1.0
  Ru  Ru14  1  0.86827742  0.11610559  0.73618945  1.0
  Ru  Ru15  1  0.75520334  0.91099717  0.12217939  1.0
  Ru  Ru16  1  0.12902173  0.76607915  0.91788697  1.0
  Ru  Ru17  1  0.21913091  0.58237429  0.36143644  1.0
  Ru  Ru18  1  0.35502607  0.21694885  0.58867492  1.0
  Ru  Ru19  1  0.62458559  0.38647144  0.25228998  1.0

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