Tb4MgSc3Pt4

高熵材料 HEA

MP-ID: mp-3293690 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb4MgSc3Pt4

MP-ID

mp-3293690

Elements

Sites

Density

9.7987

g/cm³

Volume

266.94

Å³

Cell a

4.5300

Cell b

7.0092

Cell c

8.4284

α Angle

85.93

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
15.90	5.5735	15.3	(0,1,1)
17.06	5.1973	3.5	(0,1,-1)
21.14	4.2036	1.2	(0,0,2)
23.91	3.7211	45.1	(0,1,2)
25.34	3.5153	53.3	(1,1,1)
25.48	3.4958	3.4	(0,2,0)
25.49	3.4947	25.3	(0,1,-2)
26.09	3.4149	53.0	(1,1,-1)
28.34	3.1496	2.1	(0,2,-1)
31.10	2.8754	32.0	(1,1,2)
31.94	2.8024	1.4	(0,0,3)
32.12	2.7868	19.0	(0,2,2)
32.35	2.7675	9.7	(1,2,0)
32.35	2.7670	49.6	(1,1,-2)
33.52	2.6738	91.3	(1,2,1)
33.60	2.6674	23.1	(0,1,3)
34.51	2.5987	11.2	(0,2,-2)
34.69	2.5860	100.0	(1,2,-1)
35.34	2.5397	12.9	(0,1,-3)
37.75	2.3832	61.6	(1,0,3)
39.19	2.2985	7.1	(1,1,3)
39.38	2.2880	5.6	(0,3,1)
39.77	2.2664	2.4	(0,2,3)
39.80	2.2650	73.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.05643

eV/atom

Energy/atom

-31.82488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8249

eV/atom

Volume/atom

22.25

Å³

c/a Ratio

1.8606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0432

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.333

Element Family

Lanthanide

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

0.5810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.374%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5082

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.274

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293690

Reference Citation

The crystal structure and related material properties of Tb4MgSc3Pt4 were obtained from the Materials Project database (MP-ID: mp-3293690, 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_Tb4MgSc3Pt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53002003
_cell_length_b   7.00918447
_cell_length_c   8.42841127
_cell_angle_alpha   85.93102121
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4MgSc3Pt4
_chemical_formula_sum   'Tb4 Mg1 Sc3 Pt4'
_cell_volume   266.94220562
_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  0.02939420  0.66905498  1.0
  Tb  Tb1  1  0.25000000  0.52039269  0.81723062  1.0
  Tb  Tb2  1  0.75000000  0.98938764  0.33537884  1.0
  Tb  Tb3  1  0.75000000  0.46959642  0.18375873  1.0
  Mg  Mg4  1  0.75000000  0.35973682  0.57121495  1.0
  Sc  Sc5  1  0.25000000  0.12642250  0.07134484  1.0
  Sc  Sc6  1  0.25000000  0.64474928  0.42993360  1.0
  Sc  Sc7  1  0.75000000  0.86293131  0.92906845  1.0
  Pt  Pt8  1  0.25000000  0.26189855  0.37939636  1.0
  Pt  Pt9  1  0.25000000  0.74385707  0.09536528  1.0
  Pt  Pt10  1  0.75000000  0.74733841  0.61322191  1.0
  Pt  Pt11  1  0.75000000  0.24429413  0.90502944  1.0

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