YbCe2(BN2)2

高熵材料 HEA

MP-ID: mp-3250403 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbCe2(BN2)2

MP-ID

mp-3250403

Elements

Sites

Density

7.8445

g/cm³

Volume

112.39

Å³

Cell a

6.2980

Cell b

6.2980

Cell c

6.2980

α Angle

147.71

β Angle

121.41

γ Angle

68.50

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
16.71	5.3040	16.8	(0,1,-1)
17.03	5.2057	1.6	(1,1,-1)
26.86	3.3198	45.9	(0,1,0)
28.97	3.0819	71.3	(1,-1,1)
29.33	3.0452	9.3	(0,0,1)
29.54	3.0241	68.6	(1,2,-2)
29.54	3.0241	68.6	(2,1,-1)
33.80	2.6520	1.9	(0,2,-2)
34.11	2.6285	100.0	(0,2,-1)
34.11	2.6285	100.0	(1,1,-2)
34.46	2.6029	12.6	(2,2,-2)
39.91	2.2586	72.5	(1,-2,1)
44.97	2.0157	2.3	(1,-2,2)
45.62	1.9885	11.4	(1,3,-3)
45.62	1.9885	11.4	(3,1,-1)
45.86	1.9786	3.3	(1,3,-2)
45.86	1.9786	3.3	(2,2,-3)
46.01	1.9728	3.7	(2,3,-3)
47.21	1.9251	2.0	(0,3,-2)
47.21	1.9251	2.0	(1,2,-3)
51.03	1.7899	43.4	(2,3,-2)
51.57	1.7722	2.5	(1,-1,2)
51.70	1.7680	33.4	(0,3,-3)
52.23	1.7513	23.8	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.55035

eV/atom

Energy/atom

-18.15239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1524

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7530

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.1510

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8440

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.726

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250403

Reference Citation

The crystal structure and related material properties of YbCe2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3250403, 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_YbCe2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29798373
_cell_length_b   6.29798457
_cell_length_c   6.29798406
_cell_angle_alpha   147.70974771
_cell_angle_beta   121.40537360
_cell_angle_gamma   68.50361979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCe2(BN2)2
_chemical_formula_sum   'Yb1 Ce2 B2 N4'
_cell_volume   112.38635340
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.69796880  0.19796880  0.50000000  1.0
  Ce  Ce2  1  0.30203120  0.80203120  0.50000000  1.0
  B  B3  1  0.35647961  0.50000000  0.85647961  1.0
  B  B4  1  0.64352039  0.50000000  0.14352039  1.0
  N  N5  1  0.36765409  0.62435786  0.74329523  1.0
  N  N6  1  0.88106162  0.62435786  0.25670477  1.0
  N  N7  1  0.11893838  0.37564214  0.74329523  1.0
  N  N8  1  0.63234591  0.37564214  0.25670477  1.0

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