PrMg(CoO3)2

高熵材料 HEA

MP-ID: mp-1044571 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

PrMg(CoO3)2

MP-ID

mp-1044571

Elements

Sites

Density

5.8346

g/cm³

Volume

215.77

Å³

Cell a

5.2686

Cell b

5.3699

Cell c

7.6283

α Angle

89.40

β Angle

89.91

γ Angle

88.94

Space Group

Point Group

Crystal System

Triclinic

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
16.51	5.3687	3.4	(0,1,0)
20.13	4.4119	57.6	(0,1,1)
20.33	4.3690	57.5	(0,1,-1)
20.48	4.3375	58.3	(1,0,1)
20.50	4.3317	58.7	(1,0,-1)
23.32	3.8139	1.8	(0,0,2)
26.14	3.4093	3.7	(1,1,1)
26.32	3.3866	4.8	(1,1,-1)
26.56	3.3560	6.1	(1,-1,-1)
26.69	3.3396	7.6	(1,-1,1)
28.57	3.1246	1.2	(0,1,2)
28.86	3.0941	2.4	(0,1,-2)
33.16	2.7016	100.0	(1,1,2)
33.38	2.6844	76.8	(0,2,0)
33.45	2.6790	90.3	(1,1,-2)
33.52	2.6734	92.1	(1,-1,-2)
33.73	2.6569	87.1	(1,-1,2)
34.04	2.6339	81.5	(2,0,0)
35.33	2.5404	5.0	(0,2,1)
35.57	2.5239	6.4	(0,2,-1)
37.31	2.4098	5.4	(1,2,0)
37.77	2.3821	1.8	(2,1,0)
37.90	2.3740	5.5	(1,-2,0)
38.34	2.3475	3.4	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.08668

eV/atom

Energy/atom

-7.12473

eV/atom

Energy above Hull

0.1304

eV/atom

Uncorrected Energy

-6.3849

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.4479

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

2.2699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.522%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9500

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachlgl aaaeagir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044571

Reference Citation

The crystal structure and related material properties of PrMg(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-1044571, 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_PrMg(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26863300
_cell_length_b   5.36992307
_cell_length_c   7.62825963
_cell_angle_alpha   89.40317881
_cell_angle_beta   89.90708902
_cell_angle_gamma   88.93993108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrMg(CoO3)2
_chemical_formula_sum   'Pr2 Mg2 Co4 O12'
_cell_volume   215.77103073
_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  0.99831100  0.95750600  0.25391500  1.0
  Pr  Pr1  1  0.48553900  0.54341000  0.74632500  1.0
  Mg  Mg2  1  0.52968700  0.44060000  0.25478400  1.0
  Mg  Mg3  1  0.02227900  0.05754500  0.74818300  1.0
  Co  Co4  1  0.00096100  0.49913500  0.00138000  1.0
  Co  Co5  1  0.00029200  0.49720800  0.49933700  1.0
  Co  Co6  1  0.50767800  0.00613800  0.50226100  1.0
  Co  Co7  1  0.50753600  0.00261300  0.99972700  1.0
  O  O8  1  0.91855400  0.44802500  0.73749700  1.0
  O  O9  1  0.78598800  0.24094200  0.05172900  1.0
  O  O10  1  0.78105200  0.24025500  0.44042600  1.0
  O  O11  1  0.69194200  0.70335600  0.44485100  1.0
  O  O12  1  0.67462000  0.70783900  0.06021300  1.0
  O  O13  1  0.63024500  0.98121700  0.75292200  1.0
  O  O14  1  0.42836100  0.05068100  0.24841100  1.0
  O  O15  1  0.28081500  0.25899200  0.94270800  1.0
  O  O16  1  0.27559200  0.26559500  0.55237500  1.0
  O  O17  1  0.17026300  0.78716800  0.94334900  1.0
  O  O18  1  0.17997400  0.79324500  0.55874300  1.0
  O  O19  1  0.13031800  0.51852900  0.26086600  1.0

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