Ca7Sm(OsC2)4

High-Entropy Materials HEA

MP-ID: mp-3294720 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca7Sm(OsC2)4

MP-ID

mp-3294720

Elements

Sites

Density

6.0931

g/cm³

Volume

350.99

Å³

Cell a

5.1826

Cell b

6.5149

Cell c

10.3955

α Angle

90.24

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
8.51	10.3954	8.4	(0,0,1)
13.59	6.5148	3.5	(0,1,0)
16.02	5.5310	2.1	(0,1,-1)
16.09	5.5098	2.4	(0,1,1)
17.06	5.1977	7.0	(0,0,2)
17.11	5.1826	2.2	(1,0,0)
19.14	4.6382	100.0	(1,0,1)
21.83	4.0715	26.1	(0,1,-2)
21.91	4.0558	2.7	(1,1,0)
21.92	4.0546	35.2	(0,1,2)
23.52	3.7818	12.4	(1,1,-1)
23.57	3.7750	9.4	(1,1,1)
24.25	3.6700	2.3	(1,0,2)
25.71	3.4652	1.0	(0,0,3)
27.38	3.2574	39.1	(0,2,0)
27.87	3.2017	1.4	(1,1,-2)
27.94	3.1934	1.7	(1,1,2)
28.76	3.1046	2.1	(0,2,1)
29.14	3.0648	6.3	(0,1,-3)
29.24	3.0539	1.9	(0,1,3)
31.05	2.8806	26.5	(1,0,3)
32.46	2.7579	13.6	(1,2,0)
32.50	2.7549	1.8	(0,2,2)
33.59	2.6681	52.4	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.24538

eV/atom

Energy/atom

-18.77136

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7714

eV/atom

Volume/atom

17.55

Å³

c/a Ratio

2.0059

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

0.4464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7044

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294720

Reference Citation

The crystal structure and related material properties of Ca7Sm(OsC2)4 were obtained from the Materials Project database (MP-ID: mp-3294720, 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_Ca7Sm(OsC2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18259499
_cell_length_b   6.51490263
_cell_length_c   10.39553970
_cell_angle_alpha   90.24467384
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Sm(OsC2)4
_chemical_formula_sum   'Ca7 Sm1 Os4 C8'
_cell_volume   350.99285910
_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
  Ca  Ca0  1  0.75000000  0.30348255  0.44999359  1.0
  Ca  Ca1  1  0.75000000  0.80710344  0.04964230  1.0
  Ca  Ca2  1  0.25000000  0.19097685  0.94977981  1.0
  Ca  Ca3  1  0.25000000  0.53696051  0.21571759  1.0
  Ca  Ca4  1  0.75000000  0.46227740  0.78392648  1.0
  Ca  Ca5  1  0.75000000  0.96647804  0.72621639  1.0
  Ca  Ca6  1  0.25000000  0.03744313  0.27635313  1.0
  Sm  Sm7  1  0.25000000  0.68816863  0.55072558  1.0
  Os  Os8  1  0.25000000  0.73077483  0.85019323  1.0
  Os  Os9  1  0.75000000  0.26680273  0.15099772  1.0
  Os  Os10  1  0.75000000  0.76791400  0.34849361  1.0
  Os  Os11  1  0.25000000  0.22976297  0.65120932  1.0
  C  C12  1  0.25000000  0.47023519  0.75623491  1.0
  C  C13  1  0.75000000  0.53081914  0.24004909  1.0
  C  C14  1  0.75000000  0.02942829  0.25883392  1.0
  C  C15  1  0.25000000  0.96445065  0.73809857  1.0
  C  C16  1  0.25000000  0.78990126  0.02276770  1.0
  C  C17  1  0.75000000  0.21152965  0.97741527  1.0
  C  C18  1  0.75000000  0.71554415  0.52411446  1.0
  C  C19  1  0.25000000  0.29994557  0.47923834  1.0

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