KEu(PO3)4

高熵材料 HEA

MP-ID: mp-1019737 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

KEu(PO3)4

MP-ID

mp-1019737

Elements

Sites

Density

3.2553

g/cm³

Volume

1,034.37

Å³

Cell a

9.1722

Cell b

10.6661

Cell c

12.9903

α Angle

54.48

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
10.19	8.6813	27.9	(0,1,0)
12.78	6.9285	26.8	(1,0,1)
13.64	6.4913	21.0	(0,1,2)
14.05	6.3050	66.2	(1,1,0)
16.73	5.2986	43.2	(1,1,2)
16.77	5.2865	58.7	(0,0,2)
17.34	5.1151	11.0	(0,2,2)
19.19	4.6245	3.7	(1,1,-1)
19.35	4.5861	10.5	(2,0,0)
19.38	4.5802	16.0	(1,0,2)
19.57	4.5366	3.1	(1,2,1)
20.46	4.3407	41.5	(0,2,0)
21.12	4.2074	2.7	(2,0,1)
21.92	4.0551	32.5	(2,1,0)
22.66	3.9235	1.9	(1,2,0)
23.46	3.7928	11.6	(1,2,3)
23.75	3.7456	9.1	(2,1,2)
24.27	3.6669	25.1	(0,1,-2)
25.07	3.5523	31.7	(0,3,2)
25.57	3.4833	20.6	(2,1,-1)
25.72	3.4642	9.6	(2,0,2)
26.10	3.4146	100.0	(2,2,2)
26.92	3.3126	19.3	(1,3,2)
27.10	3.2898	2.3	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.78665

eV/atom

Energy/atom

-7.92314

eV/atom

Energy above Hull

0.0267

eV/atom

Uncorrected Energy

-7.4651

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

1.4163

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8410

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgbzj aaaebdbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019737

Reference Citation

The crystal structure and related material properties of KEu(PO3)4 were obtained from the Materials Project database (MP-ID: mp-1019737, 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_KEu(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17223200
_cell_length_b   10.66606600
_cell_length_c   12.99025870
_cell_angle_alpha   54.48051337
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KEu(PO3)4
_chemical_formula_sum   'K4 Eu4 P16 O48'
_cell_volume   1034.37433302
_cell_formula_units_Z   4
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
  K  K0  1  0.06930800  0.25640100  0.45845100  1.0
  K  K1  1  0.43069200  0.25640100  0.95845100  1.0
  K  K2  1  0.93069200  0.74359900  0.54154900  1.0
  K  K3  1  0.56930800  0.74359900  0.04154900  1.0
  Eu  Eu4  1  0.27355900  0.68522900  0.31373200  1.0
  Eu  Eu5  1  0.22644100  0.68522900  0.81373200  1.0
  Eu  Eu6  1  0.72644100  0.31477100  0.68626800  1.0
  Eu  Eu7  1  0.77355900  0.31477100  0.18626800  1.0
  P  P8  1  0.40477700  0.38469900  0.25999000  1.0
  P  P9  1  0.09522300  0.38469900  0.75999000  1.0
  P  P10  1  0.59522300  0.61530100  0.74001000  1.0
  P  P11  1  0.90477700  0.61530100  0.24001000  1.0
  P  P12  1  0.32887700  0.31685500  0.64362700  1.0
  P  P13  1  0.17112300  0.31685500  0.14362700  1.0
  P  P14  1  0.67112300  0.68314500  0.35637300  1.0
  P  P15  1  0.82887700  0.68314500  0.85637300  1.0
  P  P16  1  0.52612000  0.97824100  0.26892900  1.0
  P  P17  1  0.97388000  0.97824100  0.76892900  1.0
  P  P18  1  0.47388000  0.02175900  0.73107100  1.0
  P  P19  1  0.02612000  0.02175900  0.23107100  1.0
  P  P20  1  0.39825500  0.80182900  0.51890300  1.0
  P  P21  1  0.10174500  0.80182900  0.01890300  1.0
  P  P22  1  0.60174500  0.19817100  0.48109700  1.0
  P  P23  1  0.89825500  0.19817100  0.98109700  1.0
  O  O24  1  0.45841200  0.95961200  0.39318900  1.0
  O  O25  1  0.04158800  0.95961200  0.89318900  1.0
  O  O26  1  0.54158800  0.04038800  0.60681100  1.0
  O  O27  1  0.95841200  0.04038800  0.10681100  1.0
  O  O28  1  0.41488200  0.93821700  0.20714700  1.0
  O  O29  1  0.08511800  0.93821700  0.70714700  1.0
  O  O30  1  0.58511800  0.06178300  0.79285300  1.0
  O  O31  1  0.91488200  0.06178300  0.29285300  1.0
  O  O32  1  0.29196300  0.27407100  0.25118700  1.0
  O  O33  1  0.20803700  0.27407100  0.75118700  1.0
  O  O34  1  0.70803700  0.72592900  0.74881300  1.0
  O  O35  1  0.79196300  0.72592900  0.24881300  1.0
  O  O36  1  0.03425500  0.57648100  0.32453500  1.0
  O  O37  1  0.46574500  0.57648100  0.82453500  1.0
  O  O38  1  0.96574500  0.42351900  0.67546500  1.0
  O  O39  1  0.53425500  0.42351900  0.17546500  1.0
  O  O40  1  0.26275700  0.42056800  0.51477000  1.0
  O  O41  1  0.23724300  0.42056800  0.01477000  1.0
  O  O42  1  0.73724300  0.57943200  0.48523000  1.0
  O  O43  1  0.76275700  0.57943200  0.98523000  1.0
  O  O44  1  0.59223200  0.13607600  0.18858400  1.0
  O  O45  1  0.90776800  0.13607600  0.68858400  1.0
  O  O46  1  0.40776800  0.86392400  0.81141600  1.0
  O  O47  1  0.09223200  0.86392400  0.31141600  1.0
  O  O48  1  0.32169200  0.51500000  0.24543200  1.0
  O  O49  1  0.17830800  0.51500000  0.74543200  1.0
  O  O50  1  0.67830800  0.48500000  0.75456800  1.0
  O  O51  1  0.82169200  0.48500000  0.25456800  1.0
  O  O52  1  0.20454600  0.83704300  0.08904500  1.0
  O  O53  1  0.29545400  0.83704300  0.58904500  1.0
  O  O54  1  0.79545400  0.16295700  0.91095500  1.0
  O  O55  1  0.70454600  0.16295700  0.41095500  1.0
  O  O56  1  0.34436600  0.69866700  0.48349400  1.0
  O  O57  1  0.15563400  0.69866700  0.98349400  1.0
  O  O58  1  0.65563400  0.30133300  0.51650600  1.0
  O  O59  1  0.84436600  0.30133300  0.01650600  1.0
  O  O60  1  0.53322900  0.64189000  0.32004100  1.0
  O  O61  1  0.96677100  0.64189000  0.82004100  1.0
  O  O62  1  0.46677100  0.35811000  0.67995900  1.0
  O  O63  1  0.03322900  0.35811000  0.17995900  1.0
  O  O64  1  0.65655800  0.85155200  0.32940000  1.0
  O  O65  1  0.84344200  0.85155200  0.82940000  1.0
  O  O66  1  0.34344200  0.14844800  0.67060000  1.0
  O  O67  1  0.15655800  0.14844800  0.17060000  1.0
  O  O68  1  0.44827500  0.26276100  0.40631300  1.0
  O  O69  1  0.05172500  0.26276100  0.90631300  1.0
  O  O70  1  0.55172500  0.73723900  0.59368700  1.0
  O  O71  1  0.94827500  0.73723900  0.09368700  1.0

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