Tb3Ce(ZnPd)4

高熵材料 HEA

MP-ID: mp-3294712 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Ce(ZnPd)4

MP-ID

mp-3294712

Elements

Sites

Density

9.1227

g/cm³

Volume

237.40

Å³

Cell a

4.1762

Cell b

7.0210

Cell c

8.0965

α Angle

90.13

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
21.96	4.0482	11.0	(0,0,2)
23.98	3.7115	11.0	(1,0,1)
25.37	3.5105	4.9	(0,1,-2)
25.42	3.5036	4.4	(0,1,2)
27.16	3.2827	8.8	(1,1,-1)
27.19	3.2798	10.8	(1,1,1)
27.67	3.2235	5.7	(0,2,-1)
27.72	3.2181	6.1	(0,2,1)
33.34	2.6872	52.7	(1,1,-2)
33.34	2.6872	55.9	(1,2,0)
33.38	2.6841	51.4	(1,1,2)
33.76	2.6552	19.5	(0,2,-2)
33.84	2.6492	19.5	(0,2,2)
35.17	2.5517	95.1	(1,2,-1)
35.21	2.5491	100.0	(1,2,1)
35.61	2.5211	23.9	(0,1,-3)
35.67	2.5172	24.5	(0,1,3)
39.77	2.2667	88.8	(1,0,3)
40.08	2.2497	9.5	(0,3,-1)
40.13	2.2469	9.0	(0,3,1)
41.86	2.1583	19.7	(1,1,-3)
41.91	2.1559	20.8	(1,1,3)
42.19	2.1420	7.7	(0,2,-3)
42.29	2.1373	5.8	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.74219

eV/atom

Energy/atom

-21.74253

eV/atom

Energy above Hull

0.0091

eV/atom

Uncorrected Energy

-21.7425

eV/atom

Volume/atom

19.78

Å³

c/a Ratio

1.9387

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5736

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.6651

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.374%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4471

smaller = more stable mixing

VEC

9.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294712

Reference Citation

The crystal structure and related material properties of Tb3Ce(ZnPd)4 were obtained from the Materials Project database (MP-ID: mp-3294712, 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_Tb3Ce(ZnPd)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17616258
_cell_length_b   7.02101975
_cell_length_c   8.09648854
_cell_angle_alpha   90.13120851
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ce(ZnPd)4
_chemical_formula_sum   'Tb3 Ce1 Zn4 Pd4'
_cell_volume   237.39586983
_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  0.25000000  0.54323551  0.19272567  1.0
  Tb  Tb1  1  0.75000000  0.45730793  0.81121341  1.0
  Tb  Tb2  1  0.25000000  0.04378446  0.30294905  1.0
  Ce  Ce3  1  0.75000000  0.95789022  0.68821872  1.0
  Zn  Zn4  1  0.25000000  0.14623556  0.93635125  1.0
  Zn  Zn5  1  0.75000000  0.85785006  0.06840452  1.0
  Zn  Zn6  1  0.25000000  0.63415676  0.56466789  1.0
  Zn  Zn7  1  0.75000000  0.35989434  0.43362963  1.0
  Pd  Pd8  1  0.75000000  0.74214332  0.38353596  1.0
  Pd  Pd9  1  0.25000000  0.25784077  0.61538246  1.0
  Pd  Pd10  1  0.75000000  0.24567370  0.11696857  1.0
  Pd  Pd11  1  0.25000000  0.75398638  0.88595186  1.0

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