Pr4Sm6C4Cl15

高熵材料 HEA

MP-ID: mp-3295624 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pr4Sm6C4Cl15

MP-ID

mp-3295624

Elements

Sites

Density

4.4161

g/cm³

Volume

769.20

Å³

Cell a

8.8073

Cell b

9.7987

Cell c

10.6032

α Angle

70.20

β Angle

66.60

γ Angle

70.60

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.36	9.4497	49.3	(0,0,1)
9.86	8.9749	6.5	(0,1,0)
11.25	7.8684	65.3	(1,0,0)
11.87	7.4574	19.6	(0,1,1)
12.11	7.3080	67.3	(1,0,1)
12.21	7.2503	10.0	(1,1,1)
13.16	6.7292	14.0	(1,1,0)
15.15	5.8475	15.8	(0,1,-1)
16.60	5.3414	6.4	(1,-1,0)
16.82	5.2722	5.4	(1,0,-1)
17.37	5.1057	13.1	(1,1,2)
18.45	4.8082	3.0	(1,-1,1)
18.55	4.7840	3.0	(1,0,2)
18.78	4.7248	4.4	(0,0,2)
19.02	4.6653	6.5	(0,1,2)
19.35	4.5863	3.4	(1,1,-1)
19.70	4.5064	10.8	(1,-1,-1)
19.77	4.4904	4.5	(0,2,1)
20.32	4.3698	4.4	(2,1,1)
20.42	4.3501	1.2	(1,2,0)
21.37	4.1574	2.9	(1,2,2)
21.50	4.1326	3.0	(2,0,1)
22.33	3.9816	10.1	(2,1,2)
22.60	3.9342	1.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.99679

eV/atom

Energy/atom

-16.75848

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7585

eV/atom

Volume/atom

26.52

Å³

c/a Ratio

1.2039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4514

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.517

Element Family

Metalloid-Nonmetal

Solute Fraction

0.483

Interstitial Fraction

0.138

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2134

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0886

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.385%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9149

smaller = more stable mixing

VEC

4.793

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8753

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfneu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295624

Reference Citation

The crystal structure and related material properties of Pr4Sm6C4Cl15 were obtained from the Materials Project database (MP-ID: mp-3295624, 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_Pr4Sm6C4Cl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80728715
_cell_length_b   9.79869719
_cell_length_c   10.60316143
_cell_angle_alpha   70.20490082
_cell_angle_beta   66.60241640
_cell_angle_gamma   70.60007818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Sm6C4Cl15
_chemical_formula_sum   'Pr4 Sm6 C4 Cl15'
_cell_volume   769.20227157
_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  0.34498965  0.75662119  0.82569212  1.0
  Pr  Pr1  1  0.65501035  0.24337881  0.17430788  1.0
  Pr  Pr2  1  0.17796466  0.42761569  0.04629512  1.0
  Pr  Pr3  1  0.82203534  0.57238431  0.95370488  1.0
  Sm  Sm4  1  0.08077163  0.17715246  0.88267110  1.0
  Sm  Sm5  1  0.91922837  0.82284754  0.11732890  1.0
  Sm  Sm6  1  0.24618496  0.54393464  0.63399037  1.0
  Sm  Sm7  1  0.75381504  0.45606536  0.36600963  1.0
  Sm  Sm8  1  0.03289528  0.09612491  0.26823995  1.0
  Sm  Sm9  1  0.96710472  0.90387509  0.73176005  1.0
  C  C10  1  0.87855916  0.35437587  0.17893657  1.0
  C  C11  1  0.12144084  0.64562413  0.82106343  1.0
  C  C12  1  0.95653314  0.28920577  0.06245020  1.0
  C  C13  1  0.04346686  0.71079423  0.93754980  1.0
  Cl  Cl14  1  0.50000000  0.50000000  0.00000000  1.0
  Cl  Cl15  1  0.12646139  0.81762429  0.47109002  1.0
  Cl  Cl16  1  0.87353861  0.18237571  0.52890998  1.0
  Cl  Cl17  1  0.24512091  0.03028824  0.64586911  1.0
  Cl  Cl18  1  0.75487909  0.96971176  0.35413089  1.0
  Cl  Cl19  1  0.33295555  0.16101693  0.22378808  1.0
  Cl  Cl20  1  0.66704445  0.83898307  0.77621192  1.0
  Cl  Cl21  1  0.45627803  0.37596982  0.41440625  1.0
  Cl  Cl22  1  0.54372197  0.62403018  0.58559375  1.0
  Cl  Cl23  1  0.95895775  0.43824633  0.69982824  1.0
  Cl  Cl24  1  0.04104225  0.56175367  0.30017176  1.0
  Cl  Cl25  1  0.22576590  0.91152539  0.06203455  1.0
  Cl  Cl26  1  0.77423410  0.08847461  0.93796545  1.0
  Cl  Cl27  1  0.37626045  0.27599130  0.80687688  1.0
  Cl  Cl28  1  0.62373955  0.72400870  0.19312312  1.0

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