La3Dy4ThSe12

High-Entropy Materials HEA

MP-ID: mp-3294196 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

La3Dy4ThSe12

MP-ID

mp-3294196

Elements

Sites

Density

7.1872

g/cm³

Volume

518.99

Å³

Cell a

11.3386

Cell b

4.1632

Cell c

10.9944

α Angle

90.00

β Angle

90.05

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
7.80	11.3386	8.3	(1,0,0)
8.04	10.9944	8.9	(0,0,1)
11.20	7.8968	5.4	(1,0,-1)
11.22	7.8894	4.5	(1,0,1)
15.63	5.6693	7.6	(2,0,0)
16.12	5.4972	4.2	(0,0,2)
17.59	5.0408	2.2	(2,0,-1)
17.61	5.0369	1.8	(2,0,1)
17.93	4.9483	1.5	(1,0,-2)
17.94	4.9447	1.8	(1,0,2)
22.52	3.9484	51.3	(2,0,-2)
22.54	3.9447	49.0	(2,0,2)
22.75	3.9081	1.6	(1,1,0)
22.84	3.8934	69.1	(0,1,1)
24.17	3.6827	11.3	(1,1,-1)
24.17	3.6820	9.7	(1,1,1)
24.90	3.5753	20.6	(3,0,-1)
24.92	3.5732	25.7	(3,0,1)
25.54	3.4881	12.8	(1,0,-3)
25.55	3.4862	14.4	(1,0,3)
26.56	3.3556	47.4	(2,1,0)
26.86	3.3188	1.1	(0,1,2)
27.79	3.2099	2.2	(2,1,-1)
28.01	3.1857	35.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.23669

eV/atom

Energy/atom

-25.35547

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3555

eV/atom

Volume/atom

25.95

Å³

c/a Ratio

0.9696

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6702

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294196

Reference Citation

The crystal structure and related material properties of La3Dy4ThSe12 were obtained from the Materials Project database (MP-ID: mp-3294196, 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_La3Dy4ThSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.33862530
_cell_length_b   4.16316864
_cell_length_c   10.99438041
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.05381380
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Dy4ThSe12
_chemical_formula_sum   'La3 Dy4 Th1 Se12'
_cell_volume   518.98520265
_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  0.69486632  0.75000000  0.49549495  1.0
  La  La1  1  0.19741146  0.75000000  0.99871985  1.0
  La  La2  1  0.30431640  0.25000000  0.50094839  1.0
  Dy  Dy3  1  0.48769678  0.25000000  0.18786460  1.0
  Dy  Dy4  1  0.99108788  0.25000000  0.31345976  1.0
  Dy  Dy5  1  0.50968532  0.75000000  0.81180041  1.0
  Dy  Dy6  1  0.01038825  0.75000000  0.68561038  1.0
  Th  Th7  1  0.80555540  0.25000000  0.00487412  1.0
  Se  Se8  1  0.54580820  0.25000000  0.63413076  1.0
  Se  Se9  1  0.03781221  0.25000000  0.86855718  1.0
  Se  Se10  1  0.45668064  0.75000000  0.36493724  1.0
  Se  Se11  1  0.95414314  0.75000000  0.13063098  1.0
  Se  Se12  1  0.61450404  0.75000000  0.05372628  1.0
  Se  Se13  1  0.11251844  0.75000000  0.44469645  1.0
  Se  Se14  1  0.38980730  0.25000000  0.94593627  1.0
  Se  Se15  1  0.88545361  0.25000000  0.55541966  1.0
  Se  Se16  1  0.73290042  0.25000000  0.28885060  1.0
  Se  Se17  1  0.22877798  0.25000000  0.20305131  1.0
  Se  Se18  1  0.26750227  0.75000000  0.70656717  1.0
  Se  Se19  1  0.77308395  0.75000000  0.80472366  1.0

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