PrAlOs2C

高熵材料 HEA

MP-ID: mp-3250324 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrAlOs2C

MP-ID

mp-3250324

Elements

Sites

Density

11.2454

g/cm³

Volume

165.49

Å³

Cell a

4.1302

Cell b

5.9180

Cell c

7.2239

α Angle

90.00

β Angle

90.00

γ Angle

69.60

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
15.98	5.5466	20.3	(0,1,0)
20.18	4.3994	7.4	(0,1,1)
22.97	3.8711	4.7	(1,0,0)
22.98	3.8702	4.8	(1,1,0)
24.65	3.6119	11.8	(0,0,2)
26.12	3.4120	37.4	(1,0,1)
26.12	3.4115	37.3	(1,1,1)
29.51	3.0267	57.9	(0,1,2)
32.28	2.7733	8.0	(0,2,0)
32.49	2.7554	100.0	(1,-1,0)
32.51	2.7545	99.9	(1,2,0)
33.95	2.6409	76.5	(1,0,2)
33.95	2.6406	76.8	(1,1,2)
34.65	2.5891	67.9	(0,2,1)
34.85	2.5745	18.7	(1,-1,1)
34.86	2.5738	18.7	(1,2,1)
40.86	2.2088	83.2	(0,1,3)
41.03	2.1997	20.4	(0,2,2)
41.21	2.1907	19.4	(1,-1,2)
41.22	2.1903	19.4	(1,2,2)
43.84	2.0651	72.3	(2,1,0)
44.30	2.0447	36.1	(1,0,3)
44.30	2.0445	36.0	(1,1,3)
46.45	1.9548	6.2	(1,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.39781

eV/atom

Energy/atom

-30.80855

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8086

eV/atom

Volume/atom

16.55

Å³

c/a Ratio

1.7490

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.9077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5044

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.603

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250324

Reference Citation

The crystal structure and related material properties of PrAlOs2C were obtained from the Materials Project database (MP-ID: mp-3250324, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrAlOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13022532
_cell_length_b   5.91795823
_cell_length_c   7.22384596
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   69.59541566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAlOs2C
_chemical_formula_sum   'Pr2 Al2 Os4 C2'
_cell_volume   165.48988882
_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
  Pr  Pr0  1  0.94852536  0.10297471  0.25000100  1.0
  Pr  Pr1  1  0.05147564  0.89702429  0.75000000  1.0
  Al  Al2  1  0.22762924  0.54505071  0.25000100  1.0
  Al  Al3  1  0.77236976  0.45495029  0.75000000  1.0
  Os  Os4  1  0.66586812  0.66857338  0.06255911  1.0
  Os  Os5  1  0.66586812  0.66857338  0.43744089  1.0
  Os  Os6  1  0.33413188  0.33142662  0.56256011  1.0
  Os  Os7  1  0.33413188  0.33142662  0.93743989  1.0
  C  C8  1  0.50000100  0.00000000  0.00000000  1.0
  C  C9  1  0.50000100  0.00000000  0.50000000  1.0

Get direct link