Tb3Ce4Er3Ru4

高熵材料 HEA

MP-ID: mp-3295744 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Ce4Er3Ru4

MP-ID

mp-3295744

Elements

Sites

Density

8.7902

g/cm³

Volume

367.10

Å³

Cell a

6.4026

Cell b

6.9885

Cell c

8.8379

α Angle

95.22

β Angle

111.13

γ Angle

89.98

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
10.78	8.2045	1.5	(0,0,1)
14.84	5.9685	3.3	(1,0,0)
14.86	5.9608	2.6	(1,0,-1)
19.94	4.4531	21.7	(1,1,0)
19.96	4.4478	20.0	(1,-1,-1)
25.62	3.4776	20.8	(0,2,0)
25.74	3.4610	6.4	(1,1,1)
25.78	3.4555	6.3	(1,-1,-2)
26.85	3.3202	2.6	(0,2,-1)
27.87	3.2013	4.9	(2,0,-1)
28.84	3.0953	17.4	(0,2,1)
29.26	3.0518	34.0	(1,2,-1)
29.27	3.0515	33.8	(1,-2,0)
29.94	2.9842	3.5	(2,0,0)
29.98	2.9804	3.4	(2,0,-2)
30.19	2.9601	6.7	(1,2,0)
30.21	2.9579	6.4	(1,-2,-1)
30.59	2.9228	100.0	(1,0,2)
30.64	2.9182	99.3	(1,0,-3)
30.74	2.9086	74.9	(2,1,-1)
30.75	2.9075	74.5	(2,-1,-1)
32.08	2.7902	34.0	(0,2,-2)
32.18	2.7819	31.7	(1,-1,2)
32.22	2.7785	30.8	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.39408

eV/atom

Energy/atom

-30.43096

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4310

eV/atom

Volume/atom

26.22

Å³

c/a Ratio

1.3804

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4024

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4405

J/mol·K

Ω Parameter

2.1059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4770

smaller = more stable mixing

VEC

7.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9926

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295744

Reference Citation

The crystal structure and related material properties of Tb3Ce4Er3Ru4 were obtained from the Materials Project database (MP-ID: mp-3295744, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb3Ce4Er3Ru4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40258558
_cell_length_b   6.98848270
_cell_length_c   8.83789485
_cell_angle_alpha   95.22225707
_cell_angle_beta   111.12986264
_cell_angle_gamma   89.98024042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ce4Er3Ru4
_chemical_formula_sum   'Tb3 Ce4 Er3 Ru4'
_cell_volume   367.10291606
_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
  Tb  Tb0  1  0.21232814  0.68341653  0.56908785  1.0
  Tb  Tb1  1  0.64215894  0.81734482  0.43125887  1.0
  Tb  Tb2  1  0.78872879  0.31638404  0.43108707  1.0
  Ce  Ce3  1  0.79082605  0.59998635  0.81227707  1.0
  Ce  Ce4  1  0.98002761  0.90036415  0.18762094  1.0
  Ce  Ce5  1  0.20697981  0.40029257  0.18826263  1.0
  Ce  Ce6  1  0.02114982  0.10006570  0.81156426  1.0
  Er  Er7  1  0.35942668  0.18255284  0.57050265  1.0
  Er  Er8  1  0.42169850  0.74997505  0.00026717  1.0
  Er  Er9  1  0.57712956  0.24956653  0.99913508  1.0
  Ru  Ru10  1  0.62939354  0.90545835  0.78025370  1.0
  Ru  Ru11  1  0.84879863  0.59562222  0.21863121  1.0
  Ru  Ru12  1  0.36896913  0.09578562  0.22201638  1.0
  Ru  Ru13  1  0.15238478  0.40318520  0.77803612  1.0

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