La2Tb(Si3Pd10)2

高熵材料 HEA

MP-ID: mp-3293536 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

La2Tb(Si3Pd10)2

MP-ID

mp-3293536

Elements

Sites

Density

9.7045

g/cm³

Volume

467.76

Å³

Cell a

8.7132

Cell b

8.7132

Cell c

8.7132

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.44	7.1143	1.1	(1,0,0)
23.95	3.7153	5.6	(2,1,0)
25.03	3.5572	1.8	(2,0,0)
32.50	2.7554	38.3	(3,2,1)
35.70	2.5153	56.1	(3,1,0)
37.94	2.3714	83.3	(0,0,3)
37.94	2.3714	100.0	(3,0,0)
41.45	2.1783	35.7	(2,2,4)
41.45	2.1783	17.8	(4,2,2)
43.45	2.0829	40.4	(4,2,1)
44.10	2.0537	11.8	(1,1,4)
44.10	2.0537	6.5	(3,0,-1)
46.62	1.9483	3.7	(4,1,3)
48.44	1.8791	3.5	(4,1,0)
49.04	1.8577	6.3	(2,0,4)
49.04	1.8577	12.7	(4,4,2)
53.08	1.7255	1.7	(5,2,2)
53.63	1.7088	1.5	(3,2,5)
53.63	1.7088	4.4	(3,1,-2)
55.83	1.6466	1.0	(4,1,-1)
60.07	1.5403	5.6	(4,0,4)
60.07	1.5403	2.8	(4,4,0)
61.61	1.5054	2.8	(3,-2,-2)
62.12	1.4943	3.4	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.83509

eV/atom

Energy/atom

-21.61328

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6133

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

0.5292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3360

smaller = more stable mixing

VEC

8.241

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293536

Reference Citation

The crystal structure and related material properties of La2Tb(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3293536, 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_La2Tb(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71321474
_cell_length_b   8.71321477
_cell_length_c   8.71321546
_cell_angle_alpha   60.00000107
_cell_angle_beta   60.00000097
_cell_angle_gamma   60.00000289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Tb(Si3Pd10)2
_chemical_formula_sum   'La2 Tb1 Si6 Pd20'
_cell_volume   467.75701396
_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
  La  La0  1  0.75000000  0.75000000  0.75000000  1.0
  La  La1  1  0.25000000  0.25000000  0.25000000  1.0
  Tb  Tb2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73460029  0.73460029  0.26539971  1.0
  Si  Si4  1  0.26539971  0.26539971  0.73460029  1.0
  Si  Si5  1  0.73460029  0.26539971  0.73460029  1.0
  Si  Si6  1  0.26539971  0.73460029  0.26539971  1.0
  Si  Si7  1  0.26539971  0.73460029  0.73460029  1.0
  Si  Si8  1  0.73460029  0.26539971  0.26539971  1.0
  Pd  Pd9  1  0.61419457  0.61419457  0.61419457  1.0
  Pd  Pd10  1  0.38580543  0.38580543  0.38580543  1.0
  Pd  Pd11  1  0.15741428  0.61419457  0.61419457  1.0
  Pd  Pd12  1  0.61419457  0.15741428  0.61419457  1.0
  Pd  Pd13  1  0.84258572  0.38580543  0.38580543  1.0
  Pd  Pd14  1  0.38580543  0.84258572  0.38580543  1.0
  Pd  Pd15  1  0.61419457  0.61419457  0.15741428  1.0
  Pd  Pd16  1  0.38580543  0.38580543  0.84258572  1.0
  Pd  Pd17  1  1.00000000  1.00000000  0.65396510  1.0
  Pd  Pd18  1  0.00000000  0.00000000  0.34603490  1.0
  Pd  Pd19  1  0.34603490  0.65396510  0.00000000  1.0
  Pd  Pd20  1  0.65396510  0.34603490  0.00000000  1.0
  Pd  Pd21  1  1.00000000  0.65396510  0.00000000  1.0
  Pd  Pd22  1  0.65396510  1.00000000  0.34603490  1.0
  Pd  Pd23  1  0.00000000  0.34603490  1.00000000  1.0
  Pd  Pd24  1  0.34603490  0.00000000  0.65396510  1.0
  Pd  Pd25  1  0.65396510  1.00000000  0.00000000  1.0
  Pd  Pd26  1  0.34603490  0.00000000  1.00000000  1.0
  Pd  Pd27  1  1.00000000  0.65396510  0.34603490  1.0
  Pd  Pd28  1  0.00000000  0.34603490  0.65396510  1.0

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