Yb3Pr(Cr2C3)2

高熵材料 HEA

MP-ID: mp-3295235 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Yb3Pr(Cr2C3)2

MP-ID

mp-3295235

Elements

Sites

Density

8.3708

g/cm³

Volume

372.97

Å³

Cell a

6.4044

Cell b

5.4791

Cell c

11.5881

α Angle

66.52

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
8.32	10.6289	3.3	(0,0,1)
16.68	5.3145	1.2	(0,0,2)
17.65	5.0256	4.9	(0,1,0)
21.38	4.1555	26.2	(1,1,1)
21.73	4.0898	13.0	(1,0,2)
22.49	3.9536	16.1	(1,1,0)
26.40	3.3760	19.3	(1,1,-1)
28.06	3.1799	19.9	(1,1,3)
28.80	3.1002	11.5	(1,0,3)
28.91	3.0886	2.7	(0,1,-2)
29.12	3.0661	2.6	(2,0,1)
31.18	2.8682	1.1	(0,1,4)
32.18	2.7820	24.1	(1,1,-2)
32.41	2.7623	3.5	(2,1,1)
32.65	2.7428	3.4	(2,0,2)
32.80	2.7306	2.2	(0,2,2)
33.17	2.7006	1.5	(2,1,0)
33.73	2.6572	39.4	(0,0,4)
33.86	2.6473	100.0	(2,1,2)
34.26	2.6177	10.3	(1,1,4)
35.73	2.5128	24.7	(0,2,0)
35.75	2.5118	6.1	(1,2,2)
36.02	2.4931	10.5	(2,1,-1)
36.13	2.4862	16.3	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.27074

eV/atom

Energy/atom

-18.76852

eV/atom

Energy above Hull

0.0060

eV/atom

Uncorrected Energy

-18.7685

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

1.8094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0159

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

0.8909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6138

smaller = more stable mixing

VEC

6.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295235

Reference Citation

The crystal structure and related material properties of Yb3Pr(Cr2C3)2 were obtained from the Materials Project database (MP-ID: mp-3295235, 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_Yb3Pr(Cr2C3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40441369
_cell_length_b   5.47905741
_cell_length_c   11.58805513
_cell_angle_alpha   66.52450058
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Pr(Cr2C3)2
_chemical_formula_sum   'Yb6 Pr2 Cr8 C12'
_cell_volume   372.97031691
_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
  Yb  Yb0  1  0.81067567  0.65590473  0.90400364  1.0
  Yb  Yb1  1  0.31067567  0.34409527  0.59599636  1.0
  Yb  Yb2  1  0.18267921  0.32437587  0.08077591  1.0
  Yb  Yb3  1  0.68267921  0.67562413  0.41922409  1.0
  Yb  Yb4  1  0.99666193  0.73378103  0.63575939  1.0
  Yb  Yb5  1  0.49666193  0.26621897  0.86424061  1.0
  Pr  Pr6  1  0.99848228  0.28863149  0.35995111  1.0
  Pr  Pr7  1  0.49848228  0.71136851  0.14004889  1.0
  Cr  Cr8  1  0.98216719  0.82823649  0.11225487  1.0
  Cr  Cr9  1  0.48216719  0.17176351  0.38774513  1.0
  Cr  Cr10  1  0.01934379  0.16854876  0.87747622  1.0
  Cr  Cr11  1  0.51934379  0.83145124  0.62252378  1.0
  Cr  Cr12  1  0.75592406  0.17916072  0.66975653  1.0
  Cr  Cr13  1  0.24573481  0.83017434  0.33605661  1.0
  Cr  Cr14  1  0.74573481  0.16982566  0.16394339  1.0
  Cr  Cr15  1  0.25592406  0.82083928  0.83024347  1.0
  C  C16  1  0.64981259  0.51662635  0.65522435  1.0
  C  C17  1  0.14981259  0.48337365  0.84477565  1.0
  C  C18  1  0.35823003  0.49282446  0.36084082  1.0
  C  C19  1  0.85823003  0.50717554  0.13915918  1.0
  C  C20  1  0.18798357  0.87033140  0.98435245  1.0
  C  C21  1  0.68798357  0.12966860  0.51564755  1.0
  C  C22  1  0.81287337  0.12353229  0.00921683  1.0
  C  C23  1  0.31287337  0.87646771  0.49078317  1.0
  C  C24  1  0.47525492  0.06690831  0.24011384  1.0
  C  C25  1  0.02417558  0.05158320  0.73816047  1.0
  C  C26  1  0.97525492  0.93309169  0.25988616  1.0
  C  C27  1  0.52417558  0.94841680  0.76183953  1.0

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