Sr3La(LuSe2)8

High-Entropy Materials HEA

MP-ID: mp-3295035 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sr3La(LuSe2)8

MP-ID

mp-3295035

Elements

Sites

Density

6.9064

g/cm³

Volume

736.90

Å³

Cell a

4.0440

Cell b

12.4112

Cell c

14.6819

α Angle

90.20

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
6.02	14.6818	3.0	(0,0,1)
7.12	12.4111	3.4	(0,1,0)
9.31	9.4949	2.2	(0,1,-1)
9.35	9.4618	1.0	(0,1,1)
12.06	7.3409	9.7	(0,0,2)
13.99	6.3282	16.8	(0,1,-2)
14.04	6.3087	16.2	(0,1,2)
14.27	6.2056	66.5	(0,2,0)
18.69	4.7474	12.7	(0,2,-2)
18.76	4.7309	11.2	(0,2,2)
19.47	4.5583	3.2	(0,1,-3)
19.52	4.5473	3.9	(0,1,3)
22.31	3.9857	5.7	(0,3,-1)
22.35	3.9783	4.0	(0,3,1)
22.81	3.8988	6.4	(1,0,1)
23.11	3.8494	1.6	(0,2,-3)
23.19	3.8362	3.2	(0,2,3)
24.25	3.6705	78.4	(0,0,4)
24.66	3.6096	70.1	(0,3,-2)
24.74	3.5987	70.3	(0,3,2)
26.15	3.4076	56.5	(1,1,-2)
26.17	3.4046	66.8	(1,1,2)
26.30	3.3881	59.7	(1,2,0)
27.00	3.3027	4.8	(1,2,-1)

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Energy Properties

Formation Energy/atom

-2.22306

eV/atom

Energy/atom

-23.96612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9661

eV/atom

Volume/atom

26.32

Å³

c/a Ratio

3.6305

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

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 · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6860

smaller = more stable mixing

VEC

3.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295035

Reference Citation

The crystal structure and related material properties of Sr3La(LuSe2)8 were obtained from the Materials Project database (MP-ID: mp-3295035, 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_Sr3La(LuSe2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04402795
_cell_length_b   12.41119949
_cell_length_c   14.68193242
_cell_angle_alpha   90.20256093
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3La(LuSe2)8
_chemical_formula_sum   'Sr3 La1 Lu8 Se16'
_cell_volume   736.89975473
_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
  Sr  Sr0  1  0.25000000  0.25825744  0.16461571  1.0
  Sr  Sr1  1  0.75000000  0.23944478  0.66696947  1.0
  Sr  Sr2  1  0.75000000  0.74060696  0.83324015  1.0
  La  La3  1  0.25000000  0.76047361  0.33153884  1.0
  Lu  Lu4  1  0.25000000  0.43935435  0.38901287  1.0
  Lu  Lu5  1  0.25000000  0.93729665  0.10981007  1.0
  Lu  Lu6  1  0.75000000  0.56039561  0.61110766  1.0
  Lu  Lu7  1  0.75000000  0.06060439  0.88926226  1.0
  Lu  Lu8  1  0.25000000  0.41792385  0.90290865  1.0
  Lu  Lu9  1  0.25000000  0.91579103  0.59703622  1.0
  Lu  Lu10  1  0.75000000  0.58416410  0.09714777  1.0
  Lu  Lu11  1  0.75000000  0.08239483  0.40263049  1.0
  Se  Se12  1  0.25000000  0.20503272  0.83433725  1.0
  Se  Se13  1  0.25000000  0.70444708  0.66611089  1.0
  Se  Se14  1  0.75000000  0.79586232  0.17019813  1.0
  Se  Se15  1  0.75000000  0.29530765  0.33179303  1.0
  Se  Se16  1  0.25000000  0.12594826  0.52893958  1.0
  Se  Se17  1  0.25000000  0.62864923  0.97149767  1.0
  Se  Se18  1  0.75000000  0.87048663  0.46839334  1.0
  Se  Se19  1  0.75000000  0.37429094  0.03115250  1.0
  Se  Se20  1  0.25000000  0.02068701  0.28598132  1.0
  Se  Se21  1  0.25000000  0.53568663  0.21818157  1.0
  Se  Se22  1  0.75000000  0.97255509  0.71494973  1.0
  Se  Se23  1  0.75000000  0.47288659  0.78482910  1.0
  Se  Se24  1  0.25000000  0.40983548  0.57457843  1.0
  Se  Se25  1  0.25000000  0.90948701  0.92369480  1.0
  Se  Se26  1  0.75000000  0.59308659  0.42333267  1.0
  Se  Se27  1  0.75000000  0.08904119  0.07674885  1.0

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