Ce11MnS16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675160 · Space group: P2_12_12 (#18)

Materials Project API

Basic Information

Formula

Ce11MnS16

MP-ID

mp-675160

Elements

Sites

Density

5.6468

g/cm³

Volume

1,240.52

Å³

Cell a

29.5429

Cell b

8.4994

Cell c

8.5620

α Angle

90.00

β Angle

54.58

γ Angle

54.87

Space Group

P2_12_12

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.38	8.5233	1.2	(2,0,0)
11.57	7.6511	1.4	(1,0,1)
11.63	7.6064	2.2	(3,1,0)
15.58	5.6865	1.6	(1,1,-1)
18.79	4.7238	1.5	(5,1,0)
21.40	4.1521	1.3	(3,0,2)
23.32	3.8152	1.4	(2,0,-1)
23.39	3.8032	1.3	(6,2,0)
23.95	3.7151	2.0	(3,2,-1)
25.53	3.4885	100.0	(0,1,-2)
25.59	3.4806	93.9	(4,1,-1)
25.63	3.4757	93.4	(4,2,1)
29.58	3.0203	8.1	(0,0,2)
29.62	3.0160	8.2	(8,2,2)
29.69	3.0092	5.3	(8,2,0)
33.10	2.7063	46.5	(4,0,3)
33.11	2.7056	46.7	(8,1,3)
33.22	2.6965	47.0	(4,0,-1)
33.25	2.6946	52.4	(8,1,0)
33.31	2.6897	46.2	(8,3,1)
33.33	2.6885	52.7	(8,3,0)
39.45	2.2841	33.5	(0,1,-3)
39.48	2.2827	33.5	(0,2,-3)
39.52	2.2804	25.5	(4,1,-2)

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Energy Properties

Formation Energy/atom

-2.24673

eV/atom

Energy/atom

-19.47798

eV/atom

Energy above Hull

0.0647

eV/atom

Uncorrected Energy

-6.9127

eV/atom

Volume/atom

22.15

Å³

c/a Ratio

0.2898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.8058

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6997

J/mol·K

Ω Parameter

0.0436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7091

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-106.920

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7335

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.569

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (1)

aaabmkts

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675160

Reference Citation

The crystal structure and related material properties of Ce11MnS16 were obtained from the Materials Project database (MP-ID: mp-675160, 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_Ce11MnS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   29.54287662
_cell_length_b   8.49942536
_cell_length_c   8.56200589
_cell_angle_alpha   90.00000000
_cell_angle_beta   54.57530038
_cell_angle_gamma   54.87263482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce11MnS16
_chemical_formula_sum   'Ce22 Mn2 S32'
_cell_volume   1240.52221298
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.99897460  0.12428441  0.74573163  1.0
  Ce  Ce1  1  0.05964279  0.63363784  0.37887495  1.0
  Ce  Ce2  1  0.12462270  0.25102630  0.62745366  1.0
  Ce  Ce3  1  0.25066831  0.36934489  0.24629196  1.0
  Ce  Ce4  1  0.19035721  0.87220898  0.12112505  1.0
  Ce  Ce5  1  0.25102540  0.12018281  0.75426837  1.0
  Ce  Ce6  1  0.12537730  0.74951711  0.87254634  1.0
  Ce  Ce7  1  0.31396966  0.62468198  0.36514754  1.0
  Ce  Ce8  1  0.37500000  0.25000000  0.62130286  1.0
  Ce  Ce9  1  0.49897460  0.37981719  0.25836997  1.0
  Ce  Ce10  1  0.43603034  0.87531802  0.12102617  1.0
  Ce  Ce11  1  0.49933169  0.13065511  0.74896519  1.0
  Ce  Ce12  1  0.55964279  0.62779102  0.38255390  1.0
  Ce  Ce13  1  0.62537730  0.24897370  0.62594446  1.0
  Ce  Ce14  1  0.75102540  0.37571559  0.24163003  1.0
  Ce  Ce15  1  0.69035721  0.86636216  0.11744610  1.0
  Ce  Ce16  1  0.75066831  0.12798188  0.75103481  1.0
  Ce  Ce17  1  0.62462270  0.75048289  0.87405554  1.0
  Ce  Ce18  1  0.81396966  0.61943939  0.37897383  1.0
  Ce  Ce19  1  0.99933169  0.37201812  0.25370804  1.0
  Ce  Ce20  1  0.93603034  0.88056061  0.13485246  1.0
  Ce  Ce21  1  0.87500000  0.75000000  0.87869714  1.0
  Mn  Mn22  1  0.37500000  0.75000000  0.87339581  1.0
  Mn  Mn23  1  0.87500000  0.25000000  0.62660419  1.0
  S  S24  1  0.08652192  0.50145859  0.00326876  1.0
  S  S25  1  0.03830419  0.34749622  0.49875385  1.0
  S  S26  1  0.02961170  0.01144647  0.35909231  1.0
  S  S27  1  0.22038830  0.12989326  0.14090769  1.0
  S  S28  1  0.21169581  0.50071298  0.00124615  1.0
  S  S29  1  0.08726405  0.64933286  0.65045196  1.0
  S  S30  1  0.16273595  -0.00161093  0.84954804  1.0
  S  S31  1  0.16347808  0.84754626  0.49673124  1.0
  S  S32  1  0.34045191  0.50754711  -0.01405982  1.0
  S  S33  1  0.28740428  0.35036130  0.49860795  1.0
  S  S34  1  0.28526866  0.00697497  0.36181851  1.0
  S  S35  1  0.46259572  0.14963870  0.14822509  1.0
  S  S36  1  0.46473134  0.49302503  0.00289315  1.0
  S  S37  1  0.40954809  -0.00754711  0.84774780  1.0
  S  S38  1  0.33650526  0.64823742  0.64455407  1.0
  S  S39  1  0.41349474  0.85176258  0.49057512  1.0
  S  S40  1  0.58726405  0.50161093  0.00049184  1.0
  S  S41  1  0.52961170  0.37010674  0.52246091  1.0
  S  S42  1  0.53830419  -0.00071298  0.34802938  1.0
  S  S43  1  0.71169581  0.15250378  0.15197062  1.0
  S  S44  1  0.72038830  0.48855353  -0.02246091  1.0
  S  S45  1  0.66347808  -0.00145859  0.84935643  1.0
  S  S46  1  0.58652192  0.65245374  0.65064357  1.0
  S  S47  1  0.66273595  0.85066714  0.49950816  1.0
  S  S48  1  0.83650526  0.50574153  0.00942488  1.0
  S  S49  1  0.78526866  0.35195039  0.49710685  1.0
  S  S50  1  0.78740428  0.00002156  0.35177491  1.0
  S  S51  1  0.96473134  0.14804961  0.13818149  1.0
  S  S52  1  0.96259572  0.49997844  0.00139205  1.0
  S  S53  1  0.91349474  -0.00574153  0.85544593  1.0
  S  S54  1  0.84045191  0.63064527  0.65225220  1.0
  S  S55  1  0.90954809  0.86935473  0.51405982  1.0

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