Basic Information
Formula
CeErS3
MP-ID
mp-638813
Elements
3
Sites
60
Density
5.8374
g/cm³
Volume
1,377.63
ų
Cell a
3.9523
Å
Cell b
16.4659
Å
Cell c
21.1687
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.35 | 10.5843 | 1.9 | (0,0,2) |
| 10.75 | 8.2330 | 1.7 | (0,2,0) |
| 11.53 | 7.6731 | 1.1 | (0,2,1) |
| 13.63 | 6.4985 | 2.1 | (0,2,2) |
| 13.65 | 6.4858 | 1.1 | (0,1,3) |
| 16.55 | 5.3577 | 2.0 | (0,2,3) |
| 16.75 | 5.2922 | 1.5 | (0,0,4) |
| 21.59 | 4.1165 | 5.1 | (0,4,0) |
| 21.67 | 4.1004 | 1.2 | (0,1,5) |
| 23.18 | 3.8365 | 9.2 | (0,4,2) |
| 23.53 | 3.7814 | 2.7 | (1,1,1) |
| 24.64 | 3.6124 | 39.4 | (1,1,2) |
| 24.99 | 3.5630 | 9.8 | (1,2,0) |
| 25.04 | 3.5557 | 100.0 | (0,4,3) |
| 25.24 | 3.5281 | 63.5 | (0,0,6) |
| 25.35 | 3.5136 | 4.3 | (1,2,1) |
| 26.39 | 3.3768 | 14.6 | (1,2,2) |
| 27.45 | 3.2493 | 3.1 | (0,4,4) |
| 27.50 | 3.2429 | 1.5 | (0,2,6) |
| 28.05 | 3.1806 | 5.3 | (1,2,3) |
| 28.14 | 3.1711 | 35.9 | (1,3,1) |
| 28.71 | 3.1097 | 23.3 | (1,1,4) |
| 30.04 | 2.9744 | 1.3 | (0,1,7) |
| 30.11 | 2.9678 | 1.5 | (0,3,6) |
Energy Properties
Formation Energy/atom
-2.33954
eV/atom
Energy/atom
-6.92291
eV/atom
Energy above Hull
0.0152
eV/atom
Uncorrected Energy
-6.6211
eV/atom
Volume/atom
22.96
ų
c/a Ratio
5.3560
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.1531
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.008100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.1156
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.292%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6869
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.162
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-638813
Reference Citation
The crystal structure and related material properties of CeErS3 were obtained from the Materials Project database (MP-ID: mp-638813, 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_CeErS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95232435
_cell_length_b 16.46592656
_cell_length_c 21.16864609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeErS3
_chemical_formula_sum 'Ce12 Er12 S36'
_cell_volume 1377.62759760
_cell_formula_units_Z 12
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 0.75000000 0.33643389 0.74525938 1.0
Ce Ce1 1 0.75000000 0.83643389 0.75474062 1.0
Ce Ce2 1 0.75000000 0.67021309 0.91290844 1.0
Ce Ce3 1 0.25000000 0.69572633 0.57809061 1.0
Ce Ce4 1 0.25000000 0.19572633 0.92190939 1.0
Ce Ce5 1 0.75000000 0.30427367 0.42190939 1.0
Ce Ce6 1 0.75000000 0.80427367 0.07809061 1.0
Ce Ce7 1 0.25000000 0.16356611 0.24525938 1.0
Ce Ce8 1 0.75000000 0.17021309 0.58709156 1.0
Ce Ce9 1 0.25000000 0.66356611 0.25474062 1.0
Ce Ce10 1 0.25000000 0.32978691 0.08709156 1.0
Ce Ce11 1 0.25000000 0.82978691 0.41290844 1.0
Er Er12 1 0.75000000 0.05575284 0.06991929 1.0
Er Er13 1 0.25000000 0.06614504 0.42088458 1.0
Er Er14 1 0.25000000 0.44424716 0.56991929 1.0
Er Er15 1 0.75000000 0.93385496 0.57911542 1.0
Er Er16 1 0.25000000 0.59521488 0.74847719 1.0
Er Er17 1 0.75000000 0.43385496 0.92088458 1.0
Er Er18 1 0.75000000 0.40478512 0.25152281 1.0
Er Er19 1 0.25000000 0.94424716 0.93008071 1.0
Er Er20 1 0.75000000 0.55575284 0.43008071 1.0
Er Er21 1 0.75000000 0.90478512 0.24847719 1.0
Er Er22 1 0.25000000 0.56614504 0.07911542 1.0
Er Er23 1 0.25000000 0.09521488 0.75152281 1.0
S S24 1 0.25000000 0.96167829 0.31821403 1.0
S S25 1 0.75000000 0.28949896 0.98400419 1.0
S S26 1 0.25000000 0.93868214 0.05916844 1.0
S S27 1 0.25000000 0.94478532 0.80460054 1.0
S S28 1 0.25000000 0.54530156 0.94725957 1.0
S S29 1 0.75000000 0.27070323 0.17800059 1.0
S S30 1 0.75000000 0.84001340 0.93557672 1.0
S S31 1 0.75000000 0.45469844 0.05274043 1.0
S S32 1 0.75000000 0.67983192 0.68261228 1.0
S S33 1 0.25000000 0.21050104 0.48400419 1.0
S S34 1 0.75000000 0.05521468 0.19539946 1.0
S S35 1 0.25000000 0.04530156 0.55274043 1.0
S S36 1 0.75000000 0.14698900 0.35091083 1.0
S S37 1 0.75000000 0.06131786 0.94083156 1.0
S S38 1 0.25000000 0.71050104 0.01599581 1.0
S S39 1 0.75000000 0.78949896 0.51599581 1.0
S S40 1 0.75000000 0.55521468 0.30460054 1.0
S S41 1 0.25000000 0.44478532 0.69539946 1.0
S S42 1 0.25000000 0.46167829 0.18178597 1.0
S S43 1 0.25000000 0.22929677 0.67800059 1.0
S S44 1 0.25000000 0.72929677 0.82199941 1.0
S S45 1 0.25000000 0.85301100 0.64908917 1.0
S S46 1 0.25000000 0.15998660 0.06442328 1.0
S S47 1 0.75000000 0.64698900 0.14908917 1.0
S S48 1 0.25000000 0.32016808 0.31738772 1.0
S S49 1 0.75000000 0.77070323 0.32199941 1.0
S S50 1 0.25000000 0.82016808 0.18261228 1.0
S S51 1 0.75000000 0.34001340 0.56442328 1.0
S S52 1 0.75000000 0.03832171 0.68178597 1.0
S S53 1 0.25000000 0.65998660 0.43557672 1.0
S S54 1 0.75000000 0.95469844 0.44725957 1.0
S S55 1 0.25000000 0.43868214 0.44083156 1.0
S S56 1 0.75000000 0.53832171 0.81821403 1.0
S S57 1 0.75000000 0.17983192 0.81738772 1.0
S S58 1 0.75000000 0.56131786 0.55916844 1.0
S S59 1 0.25000000 0.35301100 0.85091083 1.0
