YHo5(BC3)2

高熵材料 HEA

MP-ID: mp-3295757 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YHo5(BC3)2

MP-ID

mp-3295757

Elements

Sites

Density

8.0500

g/cm³

Volume

207.77

Å³

Cell a

3.6224

Cell b

3.6224

Cell c

15.8346

α Angle

90.00

β Angle

90.00

γ Angle

90.47

Space Group

Amm2

Point Group

mm2

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
5.58	15.8346	14.8	(0,0,1)
11.18	7.9173	2.3	(0,0,2)
16.80	5.2782	1.5	(0,0,3)
22.46	3.9586	11.9	(0,0,4)
24.58	3.6223	23.6	(1,0,0)
25.22	3.5311	3.3	(1,0,1)
27.07	3.2939	39.0	(1,0,2)
29.92	2.9866	24.0	(0,1,3)
29.92	2.9866	24.0	(1,0,3)
33.53	2.6724	100.0	(1,0,4)
33.97	2.6391	33.0	(0,0,6)
34.89	2.5718	11.6	(1,-1,0)
35.18	2.5510	47.0	(1,1,0)
35.36	2.5386	35.2	(1,-1,1)
37.73	2.3842	4.8	(1,0,5)
38.96	2.3120	7.5	(1,-1,3)
41.89	2.1567	1.6	(1,-1,4)
42.14	2.1443	4.8	(1,1,4)
42.38	2.1330	5.1	(1,0,6)
45.43	1.9964	2.2	(1,-1,5)
45.85	1.9793	7.1	(0,0,8)
47.38	1.9187	3.1	(1,0,7)
49.49	1.8419	5.0	(1,-1,6)
49.71	1.8342	22.1	(1,1,6)

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Energy Properties

Formation Energy/atom

-0.62064

eV/atom

Energy/atom

-19.12753

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1275

eV/atom

Volume/atom

14.84

Å³

c/a Ratio

4.3713

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.571

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

1.1807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6141

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.949

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295757

Reference Citation

The crystal structure and related material properties of YHo5(BC3)2 were obtained from the Materials Project database (MP-ID: mp-3295757, 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_YHo5(BC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62242116
_cell_length_b   3.62242148
_cell_length_c   15.83455000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.46550677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHo5(BC3)2
_chemical_formula_sum   'Y1 Ho5 B2 C6'
_cell_volume   207.77309775
_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
  Y  Y0  1  0.91114469  0.08885631  0.75000000  1.0
  Ho  Ho1  1  0.58275425  0.41724775  0.10301873  1.0
  Ho  Ho2  1  0.08816154  0.91183946  0.25000000  1.0
  Ho  Ho3  1  0.58275425  0.41724775  0.39698127  1.0
  Ho  Ho4  1  0.41695853  0.58304347  0.60236678  1.0
  Ho  Ho5  1  0.41695853  0.58304347  0.89763322  1.0
  B  B6  1  0.00022080  0.99977920  0.00059978  1.0
  B  B7  1  0.00022080  0.99977920  0.49940022  1.0
  C  C8  1  0.09611912  0.90388188  0.08691122  1.0
  C  C9  1  0.59964464  0.40035636  0.25000000  1.0
  C  C10  1  0.09611912  0.90388188  0.41308878  1.0
  C  C11  1  0.90348801  0.09651299  0.58564294  1.0
  C  C12  1  0.40197471  0.59802629  0.75000000  1.0
  C  C13  1  0.90348801  0.09651299  0.91435706  1.0

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