Ho2TmBC3

High-Entropy Materials HEA

MP-ID: mp-3296569 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ho2TmBC3

MP-ID

mp-3296569

Elements

Sites

Density

8.8809

g/cm³

Volume

204.05

Å³

Cell a

3.6007

Cell b

3.6007

Cell c

15.7386

α Angle

90.00

β Angle

90.00

γ Angle

90.48

Space Group

Cmcm

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
11.24	7.8693	22.1	(0,0,2)
22.60	3.9346	10.1	(0,0,4)
24.73	3.6006	23.0	(1,0,0)
27.24	3.2741	46.7	(1,0,2)
27.24	3.2741	46.7	(0,1,2)
30.10	2.9687	43.9	(1,0,3)
30.10	2.9687	43.9	(0,1,3)
33.74	2.6563	100.0	(1,0,4)
33.74	2.6563	100.0	(0,1,4)
34.18	2.6231	64.1	(0,0,6)
35.10	2.5567	23.7	(1,-1,0)
35.40	2.5354	88.8	(1,1,0)
35.57	2.5236	68.9	(1,-1,1)
37.26	2.4133	2.8	(1,1,2)
37.97	2.3698	10.2	(1,0,5)
39.20	2.2983	6.6	(1,-1,3)
42.15	2.1439	1.5	(1,-1,4)
42.41	2.1313	4.0	(1,1,4)
42.65	2.1201	3.2	(1,0,6)
45.72	1.9846	5.8	(1,-1,5)
46.14	1.9673	15.7	(0,0,8)
47.69	1.9071	2.5	(1,0,7)
49.80	1.8309	10.6	(1,-1,6)
50.03	1.8230	43.1	(1,1,6)

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Energy Properties

Formation Energy/atom

-0.64182

eV/atom

Energy/atom

-20.36636

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3664

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

4.3710

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

3.3115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6101

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296569

Reference Citation

The crystal structure and related material properties of Ho2TmBC3 were obtained from the Materials Project database (MP-ID: mp-3296569, 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_Ho2TmBC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60071332
_cell_length_b   3.60071258
_cell_length_c   15.73857601
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.47891552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2TmBC3
_chemical_formula_sum   'Ho4 Tm2 B2 C6'
_cell_volume   204.04561454
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.58038455  0.41961445  0.10297029  1.0
  Ho  Ho1  1  0.58038455  0.41961445  0.39702971  1.0
  Ho  Ho2  1  0.41961445  0.58038455  0.60297029  1.0
  Ho  Ho3  1  0.41961445  0.58038455  0.89702971  1.0
  Tm  Tm4  1  0.08576701  0.91423199  0.25000000  1.0
  Tm  Tm5  1  0.91423199  0.08576701  0.75000000  1.0
  B  B6  1  0.00000000  0.00000000  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.50000000  1.0
  C  C8  1  0.09239599  0.90760201  0.08735785  1.0
  C  C9  1  0.59870227  0.40129573  0.25000000  1.0
  C  C10  1  0.09239599  0.90760201  0.41264215  1.0
  C  C11  1  0.90760201  0.09239599  0.58735685  1.0
  C  C12  1  0.40129573  0.59870227  0.75000000  1.0
  C  C13  1  0.90760201  0.09239599  0.91264215  1.0

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