CsEu(PO3)4

高熵材料 HEA

MP-ID: mp-1019736 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CsEu(PO3)4

MP-ID

mp-1019736

Elements

Sites

Density

3.7462

g/cm³

Volume

1,065.17

Å³

Cell a

9.1381

Cell b

10.6425

Cell c

13.1675

α Angle

56.28

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
9.99	8.8524	13.2	(0,1,0)
12.62	7.0167	1.7	(1,0,1)
13.02	6.8006	9.8	(1,1,1)
13.49	6.5646	1.3	(0,1,2)
13.93	6.3582	22.6	(1,1,0)
16.19	5.4764	7.7	(0,0,2)
16.63	5.3315	56.0	(1,1,2)
18.72	4.7393	3.8	(1,1,-1)
18.89	4.6974	18.2	(1,0,2)
19.54	4.5429	2.8	(1,2,1)
20.06	4.4262	71.7	(0,2,0)
21.32	4.1685	8.2	(2,1,1)
21.89	4.0601	32.9	(2,1,0)
22.32	3.9835	4.0	(1,2,0)
22.74	3.9100	14.3	(1,1,3)
23.37	3.8068	17.3	(0,1,-2)
23.43	3.7975	17.7	(1,2,3)
23.73	3.7501	24.4	(2,1,2)
25.11	3.5468	54.3	(0,3,2)
25.26	3.5257	45.2	(2,1,-1)
25.35	3.5141	1.5	(1,1,-2)
25.39	3.5083	20.4	(2,0,2)
25.88	3.4425	4.8	(2,2,1)
26.21	3.4003	100.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.78930

eV/atom

Energy/atom

-7.91339

eV/atom

Energy above Hull

0.0208

eV/atom

Uncorrected Energy

-7.4554

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.4410

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

0.022530

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

59.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8451

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 (1)

aaaebeew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019736

Reference Citation

The crystal structure and related material properties of CsEu(PO3)4 were obtained from the Materials Project database (MP-ID: mp-1019736, 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_CsEu(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13806400
_cell_length_b   10.64252200
_cell_length_c   13.16750014
_cell_angle_alpha   56.28383227
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsEu(PO3)4
_chemical_formula_sum   'Cs4 Eu4 P16 O48'
_cell_volume   1065.17191339
_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
  Cs  Cs0  1  0.43579000  0.77478700  0.03890300  1.0
  Cs  Cs1  1  0.06421000  0.77478700  0.53890300  1.0
  Cs  Cs2  1  0.56421000  0.22521300  0.96109700  1.0
  Cs  Cs3  1  0.93579000  0.22521300  0.46109700  1.0
  Eu  Eu4  1  0.72569300  0.68248700  0.31932600  1.0
  Eu  Eu5  1  0.77430700  0.68248700  0.81932600  1.0
  Eu  Eu6  1  0.27430700  0.31751300  0.68067400  1.0
  Eu  Eu7  1  0.22569300  0.31751300  0.18067400  1.0
  P  P8  1  0.32484700  0.67498200  0.36489300  1.0
  P  P9  1  0.17515300  0.67498200  0.86489300  1.0
  P  P10  1  0.67515300  0.32501800  0.63510700  1.0
  P  P11  1  0.82484700  0.32501800  0.13510700  1.0
  P  P12  1  0.53088000  0.03449900  0.71318500  1.0
  P  P13  1  0.96912000  0.03449900  0.21318500  1.0
  P  P14  1  0.46912000  0.96550100  0.28681500  1.0
  P  P15  1  0.03088000  0.96550100  0.78681500  1.0
  P  P16  1  0.89673500  0.79919000  0.02644600  1.0
  P  P17  1  0.60326500  0.79919000  0.52644600  1.0
  P  P18  1  0.10326500  0.20081000  0.97355400  1.0
  P  P19  1  0.39673500  0.20081000  0.47355400  1.0
  P  P20  1  0.09233000  0.61396400  0.24196700  1.0
  P  P21  1  0.40767000  0.61396400  0.74196700  1.0
  P  P22  1  0.90767000  0.38603600  0.75803300  1.0
  P  P23  1  0.59233000  0.38603600  0.25803300  1.0
  O  O24  1  0.59721300  0.88045700  0.79128700  1.0
  O  O25  1  0.90278700  0.88045700  0.29128700  1.0
  O  O26  1  0.40278700  0.11954300  0.20871300  1.0
  O  O27  1  0.09721300  0.11954300  0.70871300  1.0
  O  O28  1  0.46210900  0.04836700  0.59310900  1.0
  O  O29  1  0.03789100  0.04836700  0.09310900  1.0
  O  O30  1  0.53789100  0.95163300  0.40689100  1.0
  O  O31  1  0.96210900  0.95163300  0.90689100  1.0
  O  O32  1  0.41961200  0.07770400  0.77314200  1.0
  O  O33  1  0.08038800  0.07770400  0.27314200  1.0
  O  O34  1  0.58038800  0.92229600  0.22685800  1.0
  O  O35  1  0.91961200  0.92229600  0.72685800  1.0
  O  O36  1  0.46539900  0.63337200  0.33167700  1.0
  O  O37  1  0.03460100  0.63337200  0.83167700  1.0
  O  O38  1  0.53460100  0.36662800  0.66832300  1.0
  O  O39  1  0.96539900  0.36662800  0.16832300  1.0
  O  O40  1  0.66079200  0.69995500  0.48747900  1.0
  O  O41  1  0.83920800  0.69995500  0.98747900  1.0
  O  O42  1  0.33920800  0.30004500  0.51252100  1.0
  O  O43  1  0.16079200  0.30004500  0.01252100  1.0
  O  O44  1  0.79263400  0.83659900  0.09442700  1.0
  O  O45  1  0.70736600  0.83659900  0.59442700  1.0
  O  O46  1  0.20736600  0.16340100  0.90557300  1.0
  O  O47  1  0.29263400  0.16340100  0.40557300  1.0
  O  O48  1  0.74439100  0.42773800  0.51274500  1.0
  O  O49  1  0.75560900  0.42773800  0.01274500  1.0
  O  O50  1  0.25560900  0.57226200  0.48725500  1.0
  O  O51  1  0.24439100  0.57226200  0.98725500  1.0
  O  O52  1  0.20672100  0.72011100  0.25672900  1.0
  O  O53  1  0.29327900  0.72011100  0.75672900  1.0
  O  O54  1  0.79327900  0.27988900  0.74327100  1.0
  O  O55  1  0.70672100  0.27988900  0.24327100  1.0
  O  O56  1  0.04949200  0.73345700  0.10071500  1.0
  O  O57  1  0.45050800  0.73345700  0.60071500  1.0
  O  O58  1  0.95050800  0.26654300  0.89928500  1.0
  O  O59  1  0.54949200  0.26654300  0.39928500  1.0
  O  O60  1  0.67455900  0.51449800  0.24745800  1.0
  O  O61  1  0.82544100  0.51449800  0.74745800  1.0
  O  O62  1  0.32544100  0.48550200  0.75254200  1.0
  O  O63  1  0.17455900  0.48550200  0.25254200  1.0
  O  O64  1  0.96206700  0.57931200  0.32289600  1.0
  O  O65  1  0.53793300  0.57931200  0.82289600  1.0
  O  O66  1  0.03793300  0.42068800  0.67710400  1.0
  O  O67  1  0.46206700  0.42068800  0.17710400  1.0
  O  O68  1  0.66110600  0.16018300  0.65488100  1.0
  O  O69  1  0.83889400  0.16018300  0.15488100  1.0
  O  O70  1  0.33889400  0.83981700  0.34511900  1.0
  O  O71  1  0.16110600  0.83981700  0.84511900  1.0

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