LiPr2C3O

高熵材料 HEA

MP-ID: mp-3295774 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

LiPr2C3O

MP-ID

mp-3295774

Elements

Sites

Density

5.8992

g/cm³

Volume

191.85

Å³

Cell a

6.9787

Cell b

6.9787

Cell c

3.9394

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.98	4.9347	8.3	(1,1,0)
22.57	3.9394	66.8	(0,0,1)
25.53	3.4893	34.6	(2,0,0)
28.60	3.1210	69.5	(2,1,0)
34.33	2.6120	45.5	(2,0,1)
36.41	2.4673	13.8	(2,2,0)
36.74	2.4463	100.0	(2,1,1)
40.89	2.2068	15.2	(3,1,0)
43.27	2.0911	10.8	(2,2,1)
46.08	1.9697	16.4	(0,0,2)
46.94	1.9355	2.9	(3,2,0)
47.21	1.9253	16.5	(3,1,1)
52.69	1.7372	2.1	(3,2,1)
53.42	1.7153	9.9	(2,0,2)
54.19	1.6926	23.6	(4,1,0)
55.14	1.6657	23.3	(2,1,2)
55.90	1.6449	11.5	(3,3,0)
59.44	1.5551	37.2	(4,1,1)
60.11	1.5393	6.0	(2,2,2)
61.05	1.5179	14.1	(3,3,1)
63.28	1.4695	8.0	(3,1,2)
67.06	1.3957	1.3	(4,3,0)
67.89	1.3806	1.8	(3,2,2)
68.57	1.3686	1.3	(5,1,0)

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Energy Properties

Formation Energy/atom

-1.05506

eV/atom

Energy/atom

-14.91346

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9135

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

0.5645

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.6942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8880

smaller = more stable mixing

VEC

3.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.448

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295774

Reference Citation

The crystal structure and related material properties of LiPr2C3O were obtained from the Materials Project database (MP-ID: mp-3295774, 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_LiPr2C3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97865108
_cell_length_b   6.97865108
_cell_length_c   3.93939098
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPr2C3O
_chemical_formula_sum   'Li2 Pr4 C6 O2'
_cell_volume   191.85452915
_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
  Li  Li0  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr2  1  0.68196587  0.18196587  0.50000000  1.0
  Pr  Pr3  1  0.31803413  0.81803413  0.50000000  1.0
  Pr  Pr4  1  0.18196587  0.31803413  0.50000000  1.0
  Pr  Pr5  1  0.81803413  0.68196587  0.50000000  1.0
  C  C6  1  0.13346217  0.63346217  0.00000000  1.0
  C  C7  1  0.86653783  0.36653783  0.00000000  1.0
  C  C8  1  0.63346217  0.86653783  0.00000000  1.0
  C  C9  1  0.36653783  0.13346217  0.00000000  1.0
  C  C10  1  0.50000000  0.00000000  0.00000000  1.0
  C  C11  1  0.00000000  0.50000000  0.00000000  1.0
  O  O12  1  0.50000000  0.50000000  0.50000000  1.0
  O  O13  1  0.00000000  0.00000000  0.50000000  1.0

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