TmBe12Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293459 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TmBe12Ni

MP-ID

mp-3293459

Elements

Sites

Density

4.1934

g/cm³

Volume

265.93

Å³

Cell a

7.2257

Cell b

7.2900

Cell c

7.1993

α Angle

59.85

β Angle

59.59

γ Angle

59.48

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.95	5.9278	13.5	(0,1,0)
14.95	5.9258	13.5	(1,1,1)
15.12	5.8606	1.9	(0,0,1)
15.12	5.8600	1.9	(1,0,0)
17.29	5.1299	100.0	(1,1,0)
17.42	5.0918	59.0	(0,1,1)
17.42	5.0897	21.4	(1,0,1)
24.42	3.6449	56.5	(1,2,1)
24.64	3.6137	19.6	(0,1,-1)
24.64	3.6125	19.6	(2,1,1)
24.73	3.6000	34.5	(1,-1,0)
24.74	3.5994	34.5	(1,1,2)
24.85	3.5836	16.0	(1,0,-1)
28.76	3.1039	2.7	(1,2,0)
28.77	3.1033	2.7	(2,2,1)
29.02	3.0766	2.1	(1,-1,1)
29.03	3.0758	2.1	(2,1,2)
29.20	3.0584	2.6	(1,-1,-1)
29.20	3.0583	2.6	(0,1,2)
30.15	2.9639	12.3	(0,2,0)
30.16	2.9629	12.3	(2,2,2)
30.51	2.9303	36.0	(0,0,2)
30.51	2.9300	36.0	(2,0,0)
34.98	2.5650	13.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.25824

eV/atom

Energy/atom

-7.34098

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3410

eV/atom

Volume/atom

9.50

Å³

c/a Ratio

0.9963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.857

Element Family

Alkali-AlkEarth

Solute Fraction

0.143

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5091

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.2330

J/mol·K

Ω Parameter

1.3745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.873%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1248

smaller = more stable mixing

VEC

3.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4634

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.661

Family

Be-rich Multi-Component

Matrix Element

Be · 0.857

Related Tasks

Related computation task IDs (1)

aaahfjzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293459

Reference Citation

The crystal structure and related material properties of TmBe12Ni were obtained from the Materials Project database (MP-ID: mp-3293459, 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_TmBe12Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22570148
_cell_length_b   7.28999363
_cell_length_c   7.19926216
_cell_angle_alpha   59.84565082
_cell_angle_beta   59.58612665
_cell_angle_gamma   59.47579998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmBe12Ni
_chemical_formula_sum   'Tm2 Be24 Ni2'
_cell_volume   265.92667084
_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
  Tm  Tm0  1  0.24785590  0.25213456  0.24786037  1.0
  Tm  Tm1  1  0.75214410  0.74786544  0.75213963  1.0
  Be  Be2  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be3  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be4  1  0.56895463  0.78773882  0.43107913  1.0
  Be  Be5  1  0.43104537  0.21226118  0.56892087  1.0
  Be  Be6  1  0.29545919  0.93656653  0.70459097  1.0
  Be  Be7  1  0.70454081  0.06343347  0.29540903  1.0
  Be  Be8  1  0.93347331  0.28593492  0.06653149  1.0
  Be  Be9  1  0.06652669  0.71406508  0.93346851  1.0
  Be  Be10  1  0.20496357  0.79624510  0.56173116  1.0
  Be  Be11  1  0.79503643  0.20375490  0.43826884  1.0
  Be  Be12  1  0.43827057  0.56295030  0.79506027  1.0
  Be  Be13  1  0.56172943  0.43704970  0.20493973  1.0
  Be  Be14  1  0.71044658  0.28371981  0.93645682  1.0
  Be  Be15  1  0.28955342  0.71628019  0.06354318  1.0
  Be  Be16  1  0.06352226  0.93051228  0.28957780  1.0
  Be  Be17  1  0.93647774  0.06948772  0.71042220  1.0
  Be  Be18  1  0.56053108  0.20607041  0.79638239  1.0
  Be  Be19  1  0.43946892  0.79392959  0.20361761  1.0
  Be  Be20  1  0.79640556  0.43690715  0.56076533  1.0
  Be  Be21  1  0.20359444  0.56309285  0.43923467  1.0
  Be  Be22  1  0.93652792  0.71076701  0.28873592  1.0
  Be  Be23  1  0.06347208  0.28923299  0.71126408  1.0
  Be  Be24  1  0.28877542  0.06397771  0.93654360  1.0
  Be  Be25  1  0.71122458  0.93602229  0.06345640  1.0
  Ni  Ni26  1  0.80026469  0.55834463  0.19967935  1.0
  Ni  Ni27  1  0.19973531  0.44165537  0.80032065  1.0

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