CaNiBiO5

高熵材料 HEA

MP-ID: mp-1042779 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

CaNiBiO5

MP-ID

mp-1042779

Elements

Sites

Density

5.3255

g/cm³

Volume

967.24

Å³

Cell a

5.6110

Cell b

11.0511

Cell c

15.5986

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

Point Group

mmm

Crystal System

Orthorhombic

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
11.35	7.7993	56.5	(0,0,2)
13.90	6.3722	1.2	(0,1,2)
16.04	5.5256	8.7	(0,2,0)
18.63	4.7640	4.8	(1,1,1)
19.69	4.5087	16.6	(0,2,2)
22.58	3.9370	9.7	(1,2,0)
22.80	3.8997	13.6	(0,0,4)
23.30	3.8173	32.5	(1,2,1)
24.20	3.6774	4.8	(0,1,4)
24.69	3.6052	9.3	(1,1,3)
25.34	3.5146	12.9	(1,2,2)
26.76	3.3309	2.5	(0,3,2)
28.01	3.1861	10.1	(0,2,4)
28.44	3.1388	100.0	(1,2,3)
29.03	3.0757	1.7	(1,1,4)
31.90	2.8055	11.5	(2,0,0)
32.31	2.7706	4.3	(1,2,4)
32.41	2.7628	9.8	(0,4,0)
32.42	2.7612	11.1	(2,0,1)
33.46	2.6779	1.0	(0,3,4)
33.83	2.6496	5.2	(1,3,3)
33.96	2.6399	3.8	(2,0,2)
34.44	2.6042	3.0	(0,4,2)
34.50	2.5998	10.3	(0,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.51695

eV/atom

Energy/atom

-6.06890

eV/atom

Energy above Hull

0.2035

eV/atom

Uncorrected Energy

-5.3219

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

2.7800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.8997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.8531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.152%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9137

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.789

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeayqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042779

Reference Citation

The crystal structure and related material properties of CaNiBiO5 were obtained from the Materials Project database (MP-ID: mp-1042779, 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_CaNiBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61103500
_cell_length_b   11.05109200
_cell_length_c   15.59858200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBiO5
_chemical_formula_sum   'Ca8 Ni8 Bi8 O40'
_cell_volume   967.23787097
_cell_formula_units_Z   8
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
  Ca  Ca0  1  0.51250800  0.35925800  0.55104000  1.0
  Ca  Ca1  1  0.01250800  0.14074200  0.55104000  1.0
  Ca  Ca2  1  0.01250800  0.64074200  0.94896000  1.0
  Ca  Ca3  1  0.98749200  0.35925800  0.05104000  1.0
  Ca  Ca4  1  0.48749200  0.14074200  0.05104000  1.0
  Ca  Ca5  1  0.98749200  0.85925800  0.44896000  1.0
  Ca  Ca6  1  0.48749200  0.64074200  0.44896000  1.0
  Ca  Ca7  1  0.51250800  0.85925800  0.94896000  1.0
  Ni  Ni8  1  0.98885200  0.40468400  0.40426000  1.0
  Ni  Ni9  1  0.51114800  0.90468400  0.59574000  1.0
  Ni  Ni10  1  0.01114800  0.59531600  0.59574000  1.0
  Ni  Ni11  1  0.48885200  0.09531600  0.40426000  1.0
  Ni  Ni12  1  0.01114800  0.09531600  0.90426000  1.0
  Ni  Ni13  1  0.98885200  0.90468400  0.09574000  1.0
  Ni  Ni14  1  0.51114800  0.40468400  0.90426000  1.0
  Ni  Ni15  1  0.48885200  0.59531600  0.09574000  1.0
  Bi  Bi16  1  0.93343100  0.84150400  0.76484900  1.0
  Bi  Bi17  1  0.06656900  0.15849600  0.23515100  1.0
  Bi  Bi18  1  0.56656900  0.34150400  0.23515100  1.0
  Bi  Bi19  1  0.06656900  0.65849600  0.26484900  1.0
  Bi  Bi20  1  0.43343100  0.15849600  0.73515100  1.0
  Bi  Bi21  1  0.43343100  0.65849600  0.76484900  1.0
  Bi  Bi22  1  0.56656900  0.84150400  0.26484900  1.0
  Bi  Bi23  1  0.93343100  0.34150400  0.73515100  1.0
  O  O24  1  0.90094500  0.30818100  0.30767600  1.0
  O  O25  1  0.29518400  0.03952700  0.93623000  1.0
  O  O26  1  0.20481600  0.53952700  0.06377000  1.0
  O  O27  1  0.23682100  0.78105600  0.84474400  1.0
  O  O28  1  0.26317800  0.28105600  0.15525600  1.0
  O  O29  1  0.90094500  0.80818100  0.19232400  1.0
  O  O30  1  0.26317800  0.78105600  0.34474400  1.0
  O  O31  1  0.59905500  0.80818100  0.69232400  1.0
  O  O32  1  0.29518400  0.53952700  0.56377000  1.0
  O  O33  1  0.09905500  0.69181900  0.69232400  1.0
  O  O34  1  0.59905500  0.30818100  0.80767600  1.0
  O  O35  1  0.65195400  0.18179400  0.47883700  1.0
  O  O36  1  0.79518400  0.96047300  0.56377000  1.0
  O  O37  1  0.76317800  0.71894400  0.34474400  1.0
  O  O38  1  0.19380200  0.01721300  0.15084300  1.0
  O  O39  1  0.79518400  0.46047300  0.93623000  1.0
  O  O40  1  0.09905500  0.19181900  0.80767600  1.0
  O  O41  1  0.73682200  0.21894400  0.65525600  1.0
  O  O42  1  0.15195400  0.81820600  0.02116300  1.0
  O  O43  1  0.20481600  0.03952700  0.43623000  1.0
  O  O44  1  0.34804600  0.81820600  0.52116300  1.0
  O  O45  1  0.80619800  0.98278700  0.84915700  1.0
  O  O46  1  0.76317800  0.21894400  0.15525600  1.0
  O  O47  1  0.69380200  0.98278700  0.34915700  1.0
  O  O48  1  0.34804600  0.31820600  0.97883700  1.0
  O  O49  1  0.15195400  0.31820600  0.47883700  1.0
  O  O50  1  0.70481600  0.46047300  0.43623000  1.0
  O  O51  1  0.70481600  0.96047300  0.06377000  1.0
  O  O52  1  0.69380200  0.48278700  0.15084300  1.0
  O  O53  1  0.84804600  0.68179400  0.52116300  1.0
  O  O54  1  0.84804600  0.18179400  0.97883700  1.0
  O  O55  1  0.65195400  0.68179400  0.02116300  1.0
  O  O56  1  0.80619800  0.48278700  0.65084300  1.0
  O  O57  1  0.73682200  0.71894400  0.84474400  1.0
  O  O58  1  0.23682100  0.28105600  0.65525600  1.0
  O  O59  1  0.19380200  0.51721300  0.34915700  1.0
  O  O60  1  0.30619800  0.51721300  0.84915700  1.0
  O  O61  1  0.40094500  0.19181900  0.30767600  1.0
  O  O62  1  0.30619800  0.01721300  0.65084300  1.0
  O  O63  1  0.40094500  0.69181900  0.19232400  1.0

Get direct link