PrSm7C10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292549 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

PrSm7C10

MP-ID

mp-3292549

Elements

Sites

Density

6.8608

g/cm³

Volume

317.92

Å³

Cell a

3.7938

Cell b

6.8081

Cell c

12.3089

α Angle

89.98

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
14.87	5.9585	8.8	(0,1,1)
14.87	5.9565	8.4	(0,1,-1)
25.34	3.5148	8.7	(0,1,3)
25.35	3.5135	8.6	(0,1,-3)
26.18	3.4040	13.7	(0,2,0)
27.18	3.2812	15.0	(0,2,1)
27.18	3.2805	14.1	(0,2,-1)
27.62	3.2295	100.0	(1,0,2)
27.88	3.2002	4.1	(1,1,1)
27.88	3.1999	4.2	(1,1,-1)
29.02	3.0772	10.6	(0,0,4)
29.99	2.9793	17.0	(0,2,2)
30.00	2.9782	17.2	(0,2,-2)
30.64	2.9181	27.3	(1,1,2)
30.64	2.9176	27.0	(1,1,-2)
31.91	2.8045	35.8	(0,1,4)
31.92	2.8037	36.2	(0,1,-4)
34.22	2.6203	3.0	(0,2,3)
34.23	2.6193	3.5	(0,2,-3)
34.80	2.5783	12.5	(1,1,3)
34.80	2.5778	11.7	(1,1,-3)
35.43	2.5336	34.7	(1,2,0)
36.19	2.4818	24.9	(1,2,1)
36.20	2.4815	26.2	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.38093

eV/atom

Energy/atom

-19.10353

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1035

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

3.2445

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

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.556

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8544

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1036

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6883

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7777

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Interstitial Alloy

Matrix Element

C · 0.556

Related Tasks

Related computation task IDs (1)

aaahfiqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292549

Reference Citation

The crystal structure and related material properties of PrSm7C10 were obtained from the Materials Project database (MP-ID: mp-3292549, 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_PrSm7C10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79379195
_cell_length_b   6.80804772
_cell_length_c   12.30891603
_cell_angle_alpha   89.97670479
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSm7C10
_chemical_formula_sum   'Pr1 Sm7 C10'
_cell_volume   317.91855438
_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
  Pr  Pr0  1  0.00000000  0.25686593  0.04458295  1.0
  Sm  Sm1  1  0.00000000  0.24684257  0.54492838  1.0
  Sm  Sm2  1  0.00000000  0.73634399  0.45853832  1.0
  Sm  Sm3  1  0.00000000  0.76284908  0.95712428  1.0
  Sm  Sm4  1  0.50000000  0.10724592  0.80399422  1.0
  Sm  Sm5  1  0.50000000  0.88983413  0.19670524  1.0
  Sm  Sm6  1  0.50000000  0.60953217  0.69671077  1.0
  Sm  Sm7  1  0.50000000  0.39205508  0.30612280  1.0
  C  C8  1  0.50000000  0.48497597  0.49941533  1.0
  C  C9  1  0.50000000  0.00922501  0.99790306  1.0
  C  C10  1  0.00000000  0.35657060  0.73854239  1.0
  C  C11  1  0.00000000  0.63092655  0.26206625  1.0
  C  C12  1  0.00000000  0.86914650  0.76072399  1.0
  C  C13  1  0.00000000  0.14130833  0.24342298  1.0
  C  C14  1  0.00000000  0.42874308  0.83752509  1.0
  C  C15  1  0.00000000  0.62364782  0.15498644  1.0
  C  C16  1  0.00000000  0.07226898  0.34304910  1.0
  C  C17  1  0.00000000  0.88161830  0.65365940  1.0

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