La3Tb5(Er3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3292120 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La3Tb5(Er3Si4)4

MP-ID

mp-3292120

Elements

Sites

Density

7.2797

g/cm³

Volume

836.65

Å³

Cell a

7.6966

Cell b

7.7005

Cell c

14.1167

α Angle

89.91

β Angle

89.93

γ Angle

89.99

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
6.26	14.1167	1.2	(0,0,1)
11.49	7.7004	1.2	(0,1,0)
11.50	7.6966	1.8	(1,0,0)
13.09	6.7646	7.6	(0,1,1)
13.09	6.7611	6.3	(1,0,1)
13.11	6.7556	4.8	(0,1,-1)
13.11	6.7538	4.5	(1,0,-1)
16.28	5.4442	4.0	(1,1,0)
16.28	5.4432	4.1	(1,-1,0)
17.03	5.2073	1.0	(0,1,2)
17.03	5.2054	2.1	(1,0,2)
17.05	5.1991	1.1	(0,1,-2)
17.06	5.1987	1.6	(1,0,-2)
20.58	4.3151	11.0	(1,1,2)
20.60	4.3108	10.4	(1,-1,-2)
20.61	4.3099	8.8	(1,-1,2)
20.62	4.3066	10.1	(1,1,-2)
23.10	3.8502	9.8	(0,2,0)
23.11	3.8483	9.3	(2,0,0)
23.95	3.7160	17.0	(0,2,1)
23.96	3.7140	18.9	(2,0,1)
23.97	3.7131	18.6	(0,2,-1)
23.98	3.7116	18.6	(2,0,-1)
24.99	3.5636	25.2	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.84768

eV/atom

Energy/atom

-22.87134

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8713

eV/atom

Volume/atom

23.24

Å³

c/a Ratio

1.8342

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0706

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

3.2499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3594

smaller = more stable mixing

VEC

7.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.179

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292120

Reference Citation

The crystal structure and related material properties of La3Tb5(Er3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3292120, 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_La3Tb5(Er3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69655641
_cell_length_b   7.70045246
_cell_length_c   14.11669236
_cell_angle_alpha   89.90985245
_cell_angle_beta   89.92617776
_cell_angle_gamma   89.98940372
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Tb5(Er3Si4)4
_chemical_formula_sum   'La3 Tb5 Er12 Si16'
_cell_volume   836.65179243
_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  0.50644110  0.14420121  0.20921598  1.0
  La  La1  1  0.49511854  0.85486824  0.71167492  1.0
  La  La2  1  0.35374338  0.00460881  0.46080014  1.0
  Tb  Tb3  1  0.99648178  0.64327714  0.03856809  1.0
  Tb  Tb4  1  0.00260033  0.35883530  0.54154270  1.0
  Tb  Tb5  1  0.64269211  0.99905622  0.96002130  1.0
  Tb  Tb6  1  0.13918513  0.50311990  0.79228579  1.0
  Tb  Tb7  1  0.86025959  0.49604865  0.29082261  1.0
  Er  Er8  1  0.35824705  0.49261073  0.37565053  1.0
  Er  Er9  1  0.85860796  0.00412269  0.37305618  1.0
  Er  Er10  1  0.99403006  0.13974791  0.12473440  1.0
  Er  Er11  1  0.00499575  0.85789277  0.62737972  1.0
  Er  Er12  1  0.64119749  0.50871884  0.87596022  1.0
  Er  Er13  1  0.49451596  0.35802962  0.62492449  1.0
  Er  Er14  1  0.50696861  0.64167135  0.12205569  1.0
  Er  Er15  1  0.14030585  0.99765875  0.87479643  1.0
  Er  Er16  1  0.68303117  0.67755575  0.50008470  1.0
  Er  Er17  1  0.81995529  0.18252052  0.75097506  1.0
  Er  Er18  1  0.17876601  0.81563378  0.24859854  1.0
  Er  Er19  1  0.31835960  0.32186423  0.00002573  1.0
  Si  Si20  1  0.05501629  0.70146255  0.43804950  1.0
  Si  Si21  1  0.94196021  0.29707012  0.93842839  1.0
  Si  Si22  1  0.71447432  0.06621062  0.56087123  1.0
  Si  Si23  1  0.20203328  0.44498642  0.18718943  1.0
  Si  Si24  1  0.79729149  0.55510821  0.68827985  1.0
  Si  Si25  1  0.43795180  0.21172361  0.81348163  1.0
  Si  Si26  1  0.56634224  0.78315433  0.31014563  1.0
  Si  Si27  1  0.29147369  0.93783969  0.05994839  1.0
  Si  Si28  1  0.85529671  0.79467755  0.81980038  1.0
  Si  Si29  1  0.14127466  0.21068164  0.31365317  1.0
  Si  Si30  1  0.79901286  0.84417550  0.18376966  1.0
  Si  Si31  1  0.28752201  0.64064037  0.56472885  1.0
  Si  Si32  1  0.71002477  0.35376977  0.06231822  1.0
  Si  Si33  1  0.65443795  0.29703340  0.43567437  1.0
  Si  Si34  1  0.34929483  0.70580587  0.93436682  1.0
  Si  Si35  1  0.20109113  0.15361893  0.68612124  1.0

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