Navigation

HEAS Data Platform · Materials Science Database

CaBeTlO4

Alexandria ALEX

Alex-ID: agm005050697 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaBeTlO4
Alex-ID
agm005050697
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
174.04
ų
Cell a
5.4036
Å
Cell b
5.2731
Å
Cell c
6.4256
Å
α angle
90.00
°
β angle
108.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeTlO4
Ca
2.00 · 14.3%
Be
2.00 · 14.3%
Tl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2144
eV/atom
Formation energy
-2.0618
eV/atom
Corrected total energy
-84.7198
eV
Raw total energy
-79.1015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
7.0321
Total magnetisation
2.0251
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

CaO8 Tl2O3 Ca2Tl2O5 BeO

Computed at

2022-07-15 08:21:26.195411

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005050697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005050697
data_agm005050697
_cell_length_a     5.40360
_cell_length_b     5.27314
_cell_length_c     6.42558
_cell_angle_alpha  90.00000
_cell_angle_beta   108.08824
_cell_angle_gamma  90.00000
_cell_volume       174.04162
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.71217 0.75000 0.92950 1.00000
  Ca2 Ca 0.28783 0.25000 0.07050 1.00000
  Be1 Be 0.25370 0.75000 0.30590 1.00000
  Be2 Be 0.74630 0.25000 0.69410 1.00000
  Tl1 Tl 0.79394 0.75000 0.44719 1.00000
  Tl2 Tl 0.20606 0.25000 0.55281 1.00000
  O1 O 0.96340 0.48147 0.73841 1.00000
  O2 O 0.03660 0.98147 0.26159 1.00000
  O3 O 0.03660 0.51853 0.26159 1.00000
  O4 O 0.96340 0.01853 0.73841 1.00000
  O5 O 0.44136 0.75000 0.14993 1.00000
  O6 O 0.55864 0.25000 0.85007 1.00000
  O7 O 0.43625 0.75000 0.56186 1.00000
  O8 O 0.56375 0.25000 0.43814 1.00000
Get direct link