La10(ErS3)9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669516 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

La10(ErS3)9

MP-ID

mp-669516

Elements

Sites

Density

5.7580

g/cm³

Volume

1,084.38

Å³

Cell a

3.9360

Cell b

15.0265

Cell c

18.8887

α Angle

79.23

β Angle

84.02

γ Angle

82.47

Space Group

C2/m

Point Group

2/m

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
6.03	14.6654	2.2	(0,1,0)
9.56	9.2470	6.0	(0,0,2)
14.03	6.3104	4.3	(0,2,2)
14.37	6.1647	1.3	(0,0,3)
17.09	5.1889	4.0	(0,2,3)
18.15	4.8885	2.7	(0,3,0)
18.99	4.6742	1.7	(0,3,2)
19.09	4.6500	1.9	(0,1,4)
19.20	4.6235	2.3	(0,0,4)
20.38	4.3568	2.2	(0,2,-3)
20.84	4.2634	2.4	(0,2,4)
21.12	4.2069	1.6	(0,3,3)
22.01	4.0386	2.8	(0,3,-2)
22.87	3.8890	3.1	(1,0,0)
22.87	3.8890	3.1	(1,1,1)
23.75	3.7459	3.4	(0,1,5)
23.76	3.7446	1.9	(1,0,-1)
23.76	3.7445	1.9	(1,1,2)
24.06	3.6991	100.0	(0,3,4)
24.06	3.6988	2.0	(0,0,5)
24.28	3.6663	1.8	(0,4,0)
24.34	3.6571	1.2	(1,2,1)
24.34	3.6571	1.2	(1,-1,0)
24.50	3.6339	1.8	(0,4,2)

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Energy Properties

Formation Energy/atom

-2.46774

eV/atom

Energy/atom

-6.86294

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3050

eV/atom

Volume/atom

23.57

Å³

c/a Ratio

4.7990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

S · 0.587

Element Family

Metalloid-Nonmetal

Solute Fraction

0.413

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0120

J/mol·K

Ω Parameter

0.1153

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.009%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6975

smaller = more stable mixing

VEC

6.522

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8772

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

S-rich Multi-Component

Matrix Element

S · 0.587

Related Tasks

Related computation task IDs (1)

aaagakvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669516

Reference Citation

The crystal structure and related material properties of La10(ErS3)9 were obtained from the Materials Project database (MP-ID: mp-669516, 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_La10(ErS3)9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93597878
_cell_length_b   15.02645322
_cell_length_c   18.88874372
_cell_angle_alpha   79.23227881
_cell_angle_beta   84.02269584
_cell_angle_gamma   82.47309875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La10(ErS3)9
_chemical_formula_sum   'La10 Er9 S27'
_cell_volume   1084.37982794
_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  0.12642857  0.95338597  0.79103552  1.0
  La  La1  1  0.04109292  0.60674468  0.30715702  1.0
  La  La2  1  0.11452578  0.15855183  0.60807786  1.0
  La  La3  1  0.95577917  0.39275842  0.69267276  1.0
  La  La4  1  0.87094645  0.04599495  0.20964987  1.0
  La  La5  1  0.81834955  0.46427299  0.89726259  1.0
  La  La6  1  0.79881235  0.67879815  0.71980204  1.0
  La  La7  1  0.88157717  0.84034677  0.39245486  1.0
  La  La8  1  0.19776912  0.32037789  0.28065939  1.0
  La  La9  1  0.18034704  0.53495314  0.10298579  1.0
  Er  Er10  1  0.17863683  0.71654544  0.92388207  1.0
  Er  Er11  1  0.81935841  0.28284111  0.07655960  1.0
  Er  Er12  1  0.57099523  0.38095615  0.47171447  1.0
  Er  Er13  1  0.99942548  -0.00006617  0.00026409  1.0
  Er  Er14  1  0.74977674  0.90839040  0.58699951  1.0
  Er  Er15  1  0.24560501  0.09056638  0.41349301  1.0
  Er  Er16  1  0.42407957  0.61799419  0.52868905  1.0
  Er  Er17  1  0.52626916  0.80742823  0.13975265  1.0
  Er  Er18  1  0.47295060  0.19213772  0.86045714  1.0
  S  S19  1  0.67589653  0.80349773  0.84183649  1.0
  S  S20  1  0.32158568  0.19591880  0.15870463  1.0
  S  S21  1  0.29812253  0.91303148  0.48566995  1.0
  S  S22  1  0.60493145  0.45332159  0.33250122  1.0
  S  S23  1  0.45223628  0.99337038  0.10118414  1.0
  S  S24  1  0.45696579  0.69565827  0.38628471  1.0
  S  S25  1  0.24425499  0.82741804  0.67962347  1.0
  S  S26  1  0.53945633  0.30317513  0.61408673  1.0
  S  S27  1  0.85736679  0.72773640  0.55264346  1.0
  S  S28  1  0.75173347  0.17170896  0.32086002  1.0
  S  S29  1  0.59302658  0.62600252  0.18565366  1.0
  S  S30  1  0.13789379  0.27127877  0.44764981  1.0
  S  S31  1  0.07542082  0.81296266  0.03598676  1.0
  S  S32  1  0.54638104  0.00623316  0.89941862  1.0
  S  S33  1  0.71504626  0.39902092  0.16902729  1.0
  S  S34  1  0.39112392  0.54606840  0.66793268  1.0
  S  S35  1  0.28266297  0.60031353  0.83141072  1.0
  S  S36  1  0.69724278  0.08593897  0.51481400  1.0
  S  S37  1  0.29882988  0.39295665  0.00773019  1.0
  S  S38  1  0.92365538  0.18683657  0.96421350  1.0
  S  S39  1  0.69962506  0.60632228  0.99256300  1.0
  S  S40  1  0.02532671  0.18133142  0.76626374  1.0
  S  S41  1  0.64288861  0.02569653  0.68463476  1.0
  S  S42  1  0.40521723  0.37350691  0.81432472  1.0
  S  S43  1  0.99742975  0.49925226  0.50062246  1.0
  S  S44  1  0.97363428  0.81785784  0.23405902  1.0
  S  S45  1  0.35389593  0.97322358  0.31592094  1.0

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