HoTmB6Rh

高熵材料 HEA

MP-ID: mp-3293295 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

HoTmB6Rh

MP-ID

mp-3293295

Elements

Sites

Density

8.8326

g/cm³

Volume

377.23

Å³

Cell a

3.6208

Cell b

9.1045

Cell c

11.4432

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.42	7.1246	2.4	(0,1,1)
21.00	4.2298	3.5	(0,2,1)
24.59	3.6208	100.0	(1,0,0)
25.00	3.5623	1.6	(0,2,2)
25.32	3.5181	2.3	(0,1,3)
30.47	2.9334	39.4	(0,3,1)
30.58	2.9237	36.6	(0,2,3)
31.27	2.8608	26.5	(0,0,4)
32.55	2.7507	3.9	(1,2,1)
32.82	2.7292	24.6	(0,1,4)
33.42	2.6810	26.3	(0,3,2)
35.35	2.5394	1.6	(1,2,2)
35.58	2.5232	2.4	(1,1,3)
37.12	2.4222	2.1	(0,2,4)
37.88	2.3749	10.3	(0,3,3)
39.54	2.2793	48.4	(1,3,1)
39.60	2.2761	2.1	(0,4,0)
39.62	2.2747	45.0	(1,2,3)
40.17	2.2447	32.6	(1,0,4)
40.40	2.2324	1.6	(0,4,1)
40.65	2.2196	3.0	(0,1,5)
41.43	2.1794	31.6	(1,1,4)
41.93	2.1547	33.9	(1,3,2)
45.03	2.0133	2.8	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.73992

eV/atom

Energy/atom

-15.87511

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8751

eV/atom

Volume/atom

10.48

Å³

c/a Ratio

3.1604

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0383

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

4.4391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.140%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3547

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293295

Reference Citation

The crystal structure and related material properties of HoTmB6Rh were obtained from the Materials Project database (MP-ID: mp-3293295, 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_HoTmB6Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62082519
_cell_length_b   9.10445579
_cell_length_c   11.44314889
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTmB6Rh
_chemical_formula_sum   'Ho4 Tm4 B24 Rh4'
_cell_volume   377.23075903
_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
  Ho  Ho0  1  0.50000000  0.32218752  0.41383338  1.0
  Ho  Ho1  1  0.50000000  0.67781248  0.58616662  1.0
  Ho  Ho2  1  0.50000000  0.17781248  0.91383338  1.0
  Ho  Ho3  1  0.50000000  0.82218752  0.08616662  1.0
  Tm  Tm4  1  0.50000000  0.44436762  0.12658014  1.0
  Tm  Tm5  1  0.50000000  0.55563238  0.87341986  1.0
  Tm  Tm6  1  0.50000000  0.05563238  0.62658014  1.0
  Tm  Tm7  1  0.50000000  0.94436762  0.37341986  1.0
  B  B8  1  0.00000000  0.10804551  0.47061017  1.0
  B  B9  1  0.00000000  0.89195449  0.52938983  1.0
  B  B10  1  0.00000000  0.39195449  0.97061017  1.0
  B  B11  1  0.00000000  0.60804551  0.02938983  1.0
  B  B12  1  0.00000000  0.13283292  0.31627638  1.0
  B  B13  1  0.00000000  0.86716708  0.68372362  1.0
  B  B14  1  0.00000000  0.36716708  0.81627638  1.0
  B  B15  1  0.00000000  0.63283292  0.18372362  1.0
  B  B16  1  0.00000000  0.05376442  0.06601911  1.0
  B  B17  1  0.00000000  0.94623558  0.93398089  1.0
  B  B18  1  0.00000000  0.44623558  0.56601911  1.0
  B  B19  1  0.00000000  0.55376442  0.43398089  1.0
  B  B20  1  0.00000000  0.48293490  0.28700305  1.0
  B  B21  1  0.00000000  0.51706510  0.71299695  1.0
  B  B22  1  0.00000000  0.01706510  0.78700305  1.0
  B  B23  1  0.00000000  0.98293490  0.21299695  1.0
  B  B24  1  0.00000000  0.24988960  0.07992853  1.0
  B  B25  1  0.00000000  0.75011040  0.92007147  1.0
  B  B26  1  0.00000000  0.25011040  0.57992853  1.0
  B  B27  1  0.00000000  0.74988960  0.42007147  1.0
  B  B28  1  0.00000000  0.29410488  0.23563764  1.0
  B  B29  1  0.00000000  0.70589512  0.76436236  1.0
  B  B30  1  0.00000000  0.20589512  0.73563764  1.0
  B  B31  1  0.00000000  0.79410488  0.26436236  1.0
  Rh  Rh32  1  0.50000000  0.14009407  0.17960831  1.0
  Rh  Rh33  1  0.50000000  0.85990593  0.82039169  1.0
  Rh  Rh34  1  0.50000000  0.35990593  0.67960831  1.0
  Rh  Rh35  1  0.50000000  0.64009407  0.32039169  1.0

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